GENERAL INFO

Title: 000080933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1
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: -519.122522688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1412 1.4105 -0.0001 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7289 -72.3943 -81.9534 1.2887 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -519.122458567 Eh
Zero-point correction 0.215849 Eh
Thermal correction to Energy 0.227220 Eh
Thermal correction to Enthalpy 0.228164 Eh
Thermal correction to Gibbs Free Energy 0.177757 Eh
Sum of electronic and zero-point Energies -518.906610 Eh
Sum of electronic and thermal Energies -518.895238 Eh
Sum of electronic and thermal Enthalpies -518.894294 Eh
Sum of electronic and thermal Free Energies -518.944702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 1.3420 0.0001 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5868 -72.1525 -81.9524 -1.4586 0.0000 0.0002

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