GENERAL INFO

Title: 000145643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108327
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: -575.565950327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4618 0.0175 -0.9981 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3884 -71.6794 -89.4921 -0.0646 0.6047 0.4178

JOB |

Energies

Energy Value Units
SCF Done: -575.565951663 Eh
Zero-point correction 0.253158 Eh
Thermal correction to Energy 0.267388 Eh
Thermal correction to Enthalpy 0.268332 Eh
Thermal correction to Gibbs Free Energy 0.210794 Eh
Sum of electronic and zero-point Energies -575.312793 Eh
Sum of electronic and thermal Energies -575.298563 Eh
Sum of electronic and thermal Enthalpies -575.297619 Eh
Sum of electronic and thermal Free Energies -575.355158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 0.0008 1.0317 1.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8087 -71.6695 -89.4585 -0.0052 0.6151 -0.0009

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