GENERAL INFO

Title: 000097384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 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: -978.469269923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2812 -3.9568 0.0060 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3126 -101.7078 -80.2731 9.3356 -0.0169 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -978.469282144 Eh
Zero-point correction 0.206212 Eh
Thermal correction to Energy 0.218236 Eh
Thermal correction to Enthalpy 0.219180 Eh
Thermal correction to Gibbs Free Energy 0.167008 Eh
Sum of electronic and zero-point Energies -978.263070 Eh
Sum of electronic and thermal Energies -978.251046 Eh
Sum of electronic and thermal Enthalpies -978.250102 Eh
Sum of electronic and thermal Free Energies -978.302275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3640 0.0336 -3.9288 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9572 -80.2745 -102.6654 0.0914 -10.5265 0.1704

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