GENERAL INFO

Title: 000011497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.026303371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1322 -4.1148 -0.1458 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8819 -77.3917 -77.9709 0.0329 -0.1964 0.1303

JOB |

Energies

Energy Value Units
SCF Done: -994.026308244 Eh
Zero-point correction 0.133804 Eh
Thermal correction to Energy 0.145021 Eh
Thermal correction to Enthalpy 0.145965 Eh
Thermal correction to Gibbs Free Energy 0.094527 Eh
Sum of electronic and zero-point Energies -993.892504 Eh
Sum of electronic and thermal Energies -993.881288 Eh
Sum of electronic and thermal Enthalpies -993.880344 Eh
Sum of electronic and thermal Free Energies -993.931781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4999 3.9047 -0.0059 4.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5814 -76.1857 -77.9806 0.5437 -0.0188 0.0132

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