GENERAL INFO

Title: 000139721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -382.822424727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5488 -0.2704 0.2380 0.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6577 -50.1287 -56.2412 -1.8605 0.1686 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -382.822442649 Eh
Zero-point correction 0.180274 Eh
Thermal correction to Energy 0.188473 Eh
Thermal correction to Enthalpy 0.189417 Eh
Thermal correction to Gibbs Free Energy 0.148333 Eh
Sum of electronic and zero-point Energies -382.642168 Eh
Sum of electronic and thermal Energies -382.633970 Eh
Sum of electronic and thermal Enthalpies -382.633026 Eh
Sum of electronic and thermal Free Energies -382.674110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 -0.3891 0.1967 0.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7732 -50.9975 -56.1882 -2.5225 -0.0966 0.5645

Report data Creative Commons License
This HTML file Creative Commons License