GENERAL INFO

Title: 000066834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39081
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: -994.028522276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4329 -6.1993 -0.0090 8.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3201 -72.9234 -77.8410 1.5003 -0.0118 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -994.028524311 Eh
Zero-point correction 0.133434 Eh
Thermal correction to Energy 0.144855 Eh
Thermal correction to Enthalpy 0.145799 Eh
Thermal correction to Gibbs Free Energy 0.094892 Eh
Sum of electronic and zero-point Energies -993.895091 Eh
Sum of electronic and thermal Energies -993.883670 Eh
Sum of electronic and thermal Enthalpies -993.882726 Eh
Sum of electronic and thermal Free Energies -993.933632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3315 -6.2867 0.0020 8.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7250 -73.2426 -77.8412 -3.9771 -0.0202 -0.0034

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