GENERAL INFO

Title: 000093421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -880.809697493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 2.2353 0.0001 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0752 -62.0720 -68.3871 -4.3640 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -880.809693722 Eh
Zero-point correction 0.124171 Eh
Thermal correction to Energy 0.133634 Eh
Thermal correction to Enthalpy 0.134578 Eh
Thermal correction to Gibbs Free Energy 0.089379 Eh
Sum of electronic and zero-point Energies -880.685523 Eh
Sum of electronic and thermal Energies -880.676060 Eh
Sum of electronic and thermal Enthalpies -880.675116 Eh
Sum of electronic and thermal Free Energies -880.720315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8362 2.0615 -0.0001 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2209 -62.4928 -68.3873 4.3382 -0.0001 0.0004

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