GENERAL INFO

Title: 000244141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClO2
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: -1071.08084547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 -0.3814 0.3863 0.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2021 -101.5495 -89.4537 -10.2089 5.3878 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -1071.08084795 Eh
Zero-point correction 0.152681 Eh
Thermal correction to Energy 0.165008 Eh
Thermal correction to Enthalpy 0.165952 Eh
Thermal correction to Gibbs Free Energy 0.112786 Eh
Sum of electronic and zero-point Energies -1070.928166 Eh
Sum of electronic and thermal Energies -1070.915840 Eh
Sum of electronic and thermal Enthalpies -1070.914896 Eh
Sum of electronic and thermal Free Energies -1070.968062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 0.5337 -0.0980 0.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6489 -97.6789 -93.5373 11.4878 1.7333 -6.0385

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