GENERAL INFO

Title: 000207335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2
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: -382.927990179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2127 -2.4720 -0.0015 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2016 -55.2793 -57.8299 1.8535 0.0029 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -382.927995924 Eh
Zero-point correction 0.179734 Eh
Thermal correction to Energy 0.188867 Eh
Thermal correction to Enthalpy 0.189811 Eh
Thermal correction to Gibbs Free Energy 0.145490 Eh
Sum of electronic and zero-point Energies -382.748262 Eh
Sum of electronic and thermal Energies -382.739129 Eh
Sum of electronic and thermal Enthalpies -382.738185 Eh
Sum of electronic and thermal Free Energies -382.782506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2746 2.3895 0.0008 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8775 -55.4655 -57.8299 -2.1744 -0.0015 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License