GENERAL INFO

Title: 000241752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO2
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: -918.914151827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 2.8197 1.4720 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6235 -70.9538 -72.3091 1.5409 8.0574 -2.0962

JOB |

Energies

Energy Value Units
SCF Done: -918.914142141 Eh
Zero-point correction 0.131177 Eh
Thermal correction to Energy 0.141156 Eh
Thermal correction to Enthalpy 0.142100 Eh
Thermal correction to Gibbs Free Energy 0.093938 Eh
Sum of electronic and zero-point Energies -918.782965 Eh
Sum of electronic and thermal Energies -918.772986 Eh
Sum of electronic and thermal Enthalpies -918.772042 Eh
Sum of electronic and thermal Free Energies -918.820204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 2.7572 1.3490 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0162 -70.0162 -71.1601 1.0391 7.8227 -0.8087

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