GENERAL INFO

Title: /vacuum/complexes h2nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 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: -281.881462535 Eh
Zero-point correction 0.117641 Eh
Thermal correction to Energy 0.127890 Eh
Thermal correction to Enthalpy 0.128834 Eh
Thermal correction to Gibbs Free Energy 0.084266 Eh
Sum of electronic and zero-point Energies -281.763822 Eh
Sum of electronic and thermal Energies -281.753573 Eh
Sum of electronic and thermal Enthalpies -281.752629 Eh
Sum of electronic and thermal Free Energies -281.797196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.4433 0.1333 0.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4212 -33.1682 -37.1984 0.0059 -0.0008 -0.5135

Report data Creative Commons License
This HTML file Creative Commons License