GENERAL INFO

Title: 000014296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -420.986801631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4605 -66.1052 -60.8165 0.0002 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -420.986801630 Eh
Zero-point correction 0.183144 Eh
Thermal correction to Energy 0.194186 Eh
Thermal correction to Enthalpy 0.195130 Eh
Thermal correction to Gibbs Free Energy 0.146791 Eh
Sum of electronic and zero-point Energies -420.803658 Eh
Sum of electronic and thermal Energies -420.792616 Eh
Sum of electronic and thermal Enthalpies -420.791671 Eh
Sum of electronic and thermal Free Energies -420.840011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4605 -66.1052 -60.8165 0.0000 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License