GENERAL INFO

Title: 000145209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79501
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: -420.935340507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8851 1.0493 1.0097 5.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2599 -61.4714 -56.2801 1.5088 2.3796 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -420.935273973 Eh
Zero-point correction 0.189268 Eh
Thermal correction to Energy 0.197761 Eh
Thermal correction to Enthalpy 0.198705 Eh
Thermal correction to Gibbs Free Energy 0.155831 Eh
Sum of electronic and zero-point Energies -420.746006 Eh
Sum of electronic and thermal Energies -420.737513 Eh
Sum of electronic and thermal Enthalpies -420.736569 Eh
Sum of electronic and thermal Free Energies -420.779443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8932 0.9164 -1.0971 5.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4431 -61.3417 -56.3576 -1.3777 2.4180 0.9239

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