GENERAL INFO

Title: 000139879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74117
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: -918.904751769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 2.7237 0.1479 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4323 -71.3861 -72.6015 5.0496 -0.1934 -0.5387

JOB |

Energies

Energy Value Units
SCF Done: -918.904701291 Eh
Zero-point correction 0.129943 Eh
Thermal correction to Energy 0.140217 Eh
Thermal correction to Enthalpy 0.141161 Eh
Thermal correction to Gibbs Free Energy 0.092079 Eh
Sum of electronic and zero-point Energies -918.774758 Eh
Sum of electronic and thermal Energies -918.764485 Eh
Sum of electronic and thermal Enthalpies -918.763540 Eh
Sum of electronic and thermal Free Energies -918.812623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 3.0266 0.0221 3.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2907 -70.8270 -72.5789 2.3443 0.0793 -0.1737

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