GENERAL INFO

Title: 000011969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6772
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: -994.021365479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 -4.4059 -0.0720 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9191 -78.7146 -77.9752 -5.7811 -0.2018 0.4926

JOB |

Energies

Energy Value Units
SCF Done: -994.021454086 Eh
Zero-point correction 0.133949 Eh
Thermal correction to Energy 0.145135 Eh
Thermal correction to Enthalpy 0.146079 Eh
Thermal correction to Gibbs Free Energy 0.094762 Eh
Sum of electronic and zero-point Energies -993.887505 Eh
Sum of electronic and thermal Energies -993.876319 Eh
Sum of electronic and thermal Enthalpies -993.875375 Eh
Sum of electronic and thermal Free Energies -993.926692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -4.4012 0.0051 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6900 -77.4061 -77.9933 3.0186 -0.0063 0.0152

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