GENERAL INFO

Title: 000140814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.833098147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0706 -0.6917 0.5437 0.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9059 -61.3047 -60.8042 0.9609 0.5506 0.7918

JOB |

Energies

Energy Value Units
SCF Done: -457.833082417 Eh
Zero-point correction 0.171715 Eh
Thermal correction to Energy 0.181033 Eh
Thermal correction to Enthalpy 0.181978 Eh
Thermal correction to Gibbs Free Energy 0.135374 Eh
Sum of electronic and zero-point Energies -457.661367 Eh
Sum of electronic and thermal Energies -457.652049 Eh
Sum of electronic and thermal Enthalpies -457.651105 Eh
Sum of electronic and thermal Free Energies -457.697708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -0.8811 0.0412 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9690 -61.8954 -60.1844 0.0837 0.7944 0.0463

Report data Creative Commons License
This HTML file Creative Commons License