GENERAL INFO

Title: 000243563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN
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: -978.509822814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1341 0.0813 0.0000 0.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9750 -89.9415 -92.4274 -0.6528 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -978.509823861 Eh
Zero-point correction 0.204943 Eh
Thermal correction to Energy 0.218122 Eh
Thermal correction to Enthalpy 0.219066 Eh
Thermal correction to Gibbs Free Energy 0.165328 Eh
Sum of electronic and zero-point Energies -978.304881 Eh
Sum of electronic and thermal Energies -978.291702 Eh
Sum of electronic and thermal Enthalpies -978.290758 Eh
Sum of electronic and thermal Free Energies -978.344495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 -0.1298 0.0000 0.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7889 -76.0624 -92.4276 1.4060 -0.0002 0.0017

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