GENERAL INFO

Title: 000175061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.598569845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2467 0.0000 0.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8171 -90.4275 -82.4615 -0.0002 1.9507 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.598562969 Eh
Zero-point correction 0.255257 Eh
Thermal correction to Energy 0.267841 Eh
Thermal correction to Enthalpy 0.268785 Eh
Thermal correction to Gibbs Free Energy 0.216757 Eh
Sum of electronic and zero-point Energies -575.343306 Eh
Sum of electronic and thermal Energies -575.330722 Eh
Sum of electronic and thermal Enthalpies -575.329778 Eh
Sum of electronic and thermal Free Energies -575.381806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2467 0.0000 0.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8706 -90.4541 -82.4082 0.0000 -2.0902 0.0000

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