GENERAL INFO

Title: 000017946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15808
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: -918.895943107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4765 3.2246 0.0364 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6796 -70.8228 -72.3615 1.4871 -0.5406 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -918.895979558 Eh
Zero-point correction 0.130191 Eh
Thermal correction to Energy 0.140552 Eh
Thermal correction to Enthalpy 0.141497 Eh
Thermal correction to Gibbs Free Energy 0.093169 Eh
Sum of electronic and zero-point Energies -918.765788 Eh
Sum of electronic and thermal Energies -918.755427 Eh
Sum of electronic and thermal Enthalpies -918.754483 Eh
Sum of electronic and thermal Free Energies -918.802810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 3.0271 0.0063 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1341 -69.4583 -72.3853 1.5446 -0.0145 -0.0157

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