GENERAL INFO

Title: /vacuum/complexes ohnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 N 4 Nb 1 O 1
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: -356.791698912 Eh
Zero-point correction 0.114936 Eh
Thermal correction to Energy 0.125923 Eh
Thermal correction to Enthalpy 0.126867 Eh
Thermal correction to Gibbs Free Energy 0.079989 Eh
Sum of electronic and zero-point Energies -356.676763 Eh
Sum of electronic and thermal Energies -356.665776 Eh
Sum of electronic and thermal Enthalpies -356.664831 Eh
Sum of electronic and thermal Free Energies -356.711710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1503 0.0014 -0.9225 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5457 -53.6828 -48.9187 -0.0079 3.9192 -0.0116

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