GENERAL INFO

Title: 000096681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64089
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: -420.958643791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -1.3965 0.7112 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7823 -57.4234 -59.7652 -1.3418 2.2775 -2.5398

JOB |

Energies

Energy Value Units
SCF Done: -420.958611611 Eh
Zero-point correction 0.186603 Eh
Thermal correction to Energy 0.196590 Eh
Thermal correction to Enthalpy 0.197535 Eh
Thermal correction to Gibbs Free Energy 0.150178 Eh
Sum of electronic and zero-point Energies -420.772008 Eh
Sum of electronic and thermal Energies -420.762021 Eh
Sum of electronic and thermal Enthalpies -420.761077 Eh
Sum of electronic and thermal Free Energies -420.808433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5324 -1.7473 -0.3131 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9905 -56.2585 -61.3385 -3.5868 0.8303 0.3457

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