GENERAL INFO

Title: 000014851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1
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: -805.684031300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4024 2.7117 0.0459 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6580 -50.8509 -62.9792 7.4088 -0.1192 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -805.683979180 Eh
Zero-point correction 0.119542 Eh
Thermal correction to Energy 0.128354 Eh
Thermal correction to Enthalpy 0.129298 Eh
Thermal correction to Gibbs Free Energy 0.084961 Eh
Sum of electronic and zero-point Energies -805.564437 Eh
Sum of electronic and thermal Energies -805.555625 Eh
Sum of electronic and thermal Enthalpies -805.554681 Eh
Sum of electronic and thermal Free Energies -805.599018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8647 2.2169 0.0509 3.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4820 -47.6319 -62.9781 4.3379 -0.1441 -0.0245

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