GENERAL INFO

Title: /vacuum/complexes hnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 N 4 Nb 1
Calculation type: Single point TS
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: -281.507232482 Eh
Zero-point correction 0.109027 Eh
Thermal correction to Energy 0.118498 Eh
Thermal correction to Enthalpy 0.119443 Eh
Thermal correction to Gibbs Free Energy 0.075862 Eh
Sum of electronic and zero-point Energies -281.398206 Eh
Sum of electronic and thermal Energies -281.388734 Eh
Sum of electronic and thermal Enthalpies -281.387790 Eh
Sum of electronic and thermal Free Energies -281.431371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.6893 1.9009 2.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6009 -46.3036 -49.7859 -0.0024 0.0007 0.8909

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