GENERAL INFO

Title: 000286736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClO2
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: -917.671606410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5929 -1.4635 0.0610 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9113 -66.6225 -70.5309 -12.4784 -0.7707 -0.6148

JOB |

Energies

Energy Value Units
SCF Done: -917.671583056 Eh
Zero-point correction 0.106522 Eh
Thermal correction to Energy 0.116253 Eh
Thermal correction to Enthalpy 0.117197 Eh
Thermal correction to Gibbs Free Energy 0.070629 Eh
Sum of electronic and zero-point Energies -917.565061 Eh
Sum of electronic and thermal Energies -917.555330 Eh
Sum of electronic and thermal Enthalpies -917.554386 Eh
Sum of electronic and thermal Free Energies -917.600954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7035 -1.4154 -0.0007 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7338 -67.9353 -70.4973 14.4079 0.0238 0.0049

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