GENERAL INFO

Title: 000194894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -574.406693171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9309 -1.1748 -0.3503 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3566 -70.9700 -84.8941 -2.9653 0.4732 -0.7950

JOB |

Energies

Energy Value Units
SCF Done: -574.406695239 Eh
Zero-point correction 0.235400 Eh
Thermal correction to Energy 0.247192 Eh
Thermal correction to Enthalpy 0.248137 Eh
Thermal correction to Gibbs Free Energy 0.198056 Eh
Sum of electronic and zero-point Energies -574.171295 Eh
Sum of electronic and thermal Energies -574.159503 Eh
Sum of electronic and thermal Enthalpies -574.158559 Eh
Sum of electronic and thermal Free Energies -574.208639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9289 1.1857 -0.3228 2.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8274 -70.9583 -84.8948 -3.0850 -0.3142 0.8835

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