GENERAL INFO

Title: /vacuum/complexes chch2nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 11 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: -358.908217376 Eh
Zero-point correction 0.142972 Eh
Thermal correction to Energy 0.155425 Eh
Thermal correction to Enthalpy 0.156370 Eh
Thermal correction to Gibbs Free Energy 0.105157 Eh
Sum of electronic and zero-point Energies -358.765245 Eh
Sum of electronic and thermal Energies -358.752792 Eh
Sum of electronic and thermal Enthalpies -358.751848 Eh
Sum of electronic and thermal Free Energies -358.803060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 -0.0017 0.1931 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6399 -60.7285 -56.8360 0.0000 -1.3404 -0.0061

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