GENERAL INFO

Title: 000230777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO2
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: -1072.32602103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5687 -2.1742 -0.5915 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6825 -86.4995 -96.4571 4.1865 -0.7368 1.1911

JOB |

Energies

Energy Value Units
SCF Done: -1072.32603953 Eh
Zero-point correction 0.176324 Eh
Thermal correction to Energy 0.189350 Eh
Thermal correction to Enthalpy 0.190294 Eh
Thermal correction to Gibbs Free Energy 0.135539 Eh
Sum of electronic and zero-point Energies -1072.149715 Eh
Sum of electronic and thermal Energies -1072.136690 Eh
Sum of electronic and thermal Enthalpies -1072.135746 Eh
Sum of electronic and thermal Free Energies -1072.190501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6630 2.1417 0.0130 3.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9150 -85.3298 -96.7611 2.8048 -0.0317 -0.0721

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