GENERAL INFO

Title: /vacuum/complexes fenilno2nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 12 N 5 Nb 1 O 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -717.091546628 Eh
Zero-point correction 0.194767 Eh
Thermal correction to Energy 0.211751 Eh
Thermal correction to Enthalpy 0.212695 Eh
Thermal correction to Gibbs Free Energy 0.149258 Eh
Sum of electronic and zero-point Energies -716.896780 Eh
Sum of electronic and thermal Energies -716.879796 Eh
Sum of electronic and thermal Enthalpies -716.878852 Eh
Sum of electronic and thermal Free Energies -716.942288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8821 -0.1282 0.1027 8.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3108 -92.9227 -96.4080 0.5812 -0.5631 -0.7405

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