GENERAL INFO

Title: 000072628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.482494900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0211 0.0002 0.3065 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9537 -78.3649 -95.7753 -0.0001 2.0174 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -612.482488422 Eh
Zero-point correction 0.239227 Eh
Thermal correction to Energy 0.251730 Eh
Thermal correction to Enthalpy 0.252674 Eh
Thermal correction to Gibbs Free Energy 0.201823 Eh
Sum of electronic and zero-point Energies -612.243261 Eh
Sum of electronic and thermal Energies -612.230758 Eh
Sum of electronic and thermal Enthalpies -612.229814 Eh
Sum of electronic and thermal Free Energies -612.280665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9907 0.0000 0.5868 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0356 -78.3649 -95.9334 0.0002 -0.5677 -0.0002

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