GENERAL INFO

Title: /vacuum/complexes henbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 He 1 N 4 Nb 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -283.619443253 Eh
Zero-point correction 0.101650 Eh
Thermal correction to Energy 0.113424 Eh
Thermal correction to Enthalpy 0.114368 Eh
Thermal correction to Gibbs Free Energy 0.063196 Eh
Sum of electronic and zero-point Energies -283.517793 Eh
Sum of electronic and thermal Energies -283.506019 Eh
Sum of electronic and thermal Enthalpies -283.505075 Eh
Sum of electronic and thermal Free Energies -283.556247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1643 0.0006 -0.2981 0.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2855 -35.2723 -34.6846 -0.0053 1.9282 -0.0105

Report data Creative Commons License
This HTML file Creative Commons License