GENERAL INFO

Title: 000141872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 3
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: -954.802065048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 -2.4489 0.0000 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8376 -71.6765 -71.7926 6.8993 0.0017 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -954.802082826 Eh
Zero-point correction 0.106403 Eh
Thermal correction to Energy 0.116089 Eh
Thermal correction to Enthalpy 0.117034 Eh
Thermal correction to Gibbs Free Energy 0.070700 Eh
Sum of electronic and zero-point Energies -954.695680 Eh
Sum of electronic and thermal Energies -954.685993 Eh
Sum of electronic and thermal Enthalpies -954.685049 Eh
Sum of electronic and thermal Free Energies -954.731383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7721 -2.4236 0.0000 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8788 -71.4268 -71.7926 8.1606 0.0017 0.0010

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