GENERAL INFO

Title: /vacuum/complexes fenilnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -512.575501422 Eh
Zero-point correction 0.191990 Eh
Thermal correction to Energy 0.206533 Eh
Thermal correction to Enthalpy 0.207477 Eh
Thermal correction to Gibbs Free Energy 0.149962 Eh
Sum of electronic and zero-point Energies -512.383512 Eh
Sum of electronic and thermal Energies -512.368969 Eh
Sum of electronic and thermal Enthalpies -512.368024 Eh
Sum of electronic and thermal Free Energies -512.425540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6018 -0.1055 0.0001 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7771 -76.6344 -85.0196 -0.3809 -0.0007 -0.0053

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