GENERAL INFO

Title: /models_type2/ligands_diss/Im-_w Im-_w_tzvp
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mariusz, Radon
Formula: C3H5N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -302.326651180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 1.6475 1.8333 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0652 -39.7568 -40.1001 -4.7718 6.5370 0.2144

JOB |

Energies

Energy Value Units
SCF Done: -302.326651180 Eh
Zero-point correction 0.081300 Eh
Thermal correction to Energy 0.088090 Eh
Thermal correction to Enthalpy 0.089035 Eh
Thermal correction to Gibbs Free Energy 0.048906 Eh
Sum of electronic and zero-point Energies -302.245351 Eh
Sum of electronic and thermal Energies -302.238561 Eh
Sum of electronic and thermal Enthalpies -302.237617 Eh
Sum of electronic and thermal Free Energies -302.277745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 1.6475 1.8333 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0652 -39.7568 -40.1001 -4.7718 6.5370 0.2144

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