GENERAL INFO

Title: 000088713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.866206798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 0.6737 -1.5207 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0798 -68.7374 -72.3222 -5.6840 8.7651 0.8188

JOB |

Energies

Energy Value Units
SCF Done: -918.866217666 Eh
Zero-point correction 0.131432 Eh
Thermal correction to Energy 0.140944 Eh
Thermal correction to Enthalpy 0.141889 Eh
Thermal correction to Gibbs Free Energy 0.094976 Eh
Sum of electronic and zero-point Energies -918.734786 Eh
Sum of electronic and thermal Energies -918.725273 Eh
Sum of electronic and thermal Enthalpies -918.724329 Eh
Sum of electronic and thermal Free Energies -918.771242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3030 0.6700 1.3100 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1038 -68.0443 -70.9012 5.8390 7.6784 -0.0502

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