GENERAL INFO

Title: 000094597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61643
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: -420.967801498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9788 -0.1761 0.0003 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9311 -63.6946 -62.1899 0.2103 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -420.967801815 Eh
Zero-point correction 0.184737 Eh
Thermal correction to Energy 0.194773 Eh
Thermal correction to Enthalpy 0.195718 Eh
Thermal correction to Gibbs Free Energy 0.149577 Eh
Sum of electronic and zero-point Energies -420.783064 Eh
Sum of electronic and thermal Energies -420.773028 Eh
Sum of electronic and thermal Enthalpies -420.772084 Eh
Sum of electronic and thermal Free Energies -420.818225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 -0.1796 0.0002 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3785 -63.6938 -62.1899 0.1527 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License