GENERAL INFO

Title: 000094554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 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: -841.576245917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9702 -1.6175 0.0000 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9022 -51.9014 -62.2430 -5.9887 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -841.576246082 Eh
Zero-point correction 0.096091 Eh
Thermal correction to Energy 0.104202 Eh
Thermal correction to Enthalpy 0.105146 Eh
Thermal correction to Gibbs Free Energy 0.063183 Eh
Sum of electronic and zero-point Energies -841.480155 Eh
Sum of electronic and thermal Energies -841.472044 Eh
Sum of electronic and thermal Enthalpies -841.471100 Eh
Sum of electronic and thermal Free Energies -841.513063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9784 1.6075 0.0001 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5586 -51.8665 -62.2430 5.4033 0.0000 0.0005

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