GENERAL INFO

Title: 000181980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105820
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: -918.884471205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3719 -0.0435 -1.6627 2.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5824 -61.2160 -77.7802 0.0320 4.4373 -0.7943

JOB |

Energies

Energy Value Units
SCF Done: -918.884469278 Eh
Zero-point correction 0.129037 Eh
Thermal correction to Energy 0.139432 Eh
Thermal correction to Enthalpy 0.140376 Eh
Thermal correction to Gibbs Free Energy 0.092369 Eh
Sum of electronic and zero-point Energies -918.755433 Eh
Sum of electronic and thermal Energies -918.745037 Eh
Sum of electronic and thermal Enthalpies -918.744093 Eh
Sum of electronic and thermal Free Energies -918.792100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -0.3011 -1.6365 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6081 -61.3235 -77.5444 -0.4054 -5.0402 -1.6343

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