GENERAL INFO

Title: 000133825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68137
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: -994.047896106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 -0.9770 -1.1868 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0569 -63.7059 -81.0116 -2.7616 -0.9942 -5.4283

JOB |

Energies

Energy Value Units
SCF Done: -994.047896762 Eh
Zero-point correction 0.133654 Eh
Thermal correction to Energy 0.145026 Eh
Thermal correction to Enthalpy 0.145970 Eh
Thermal correction to Gibbs Free Energy 0.094669 Eh
Sum of electronic and zero-point Energies -993.914242 Eh
Sum of electronic and thermal Energies -993.902871 Eh
Sum of electronic and thermal Enthalpies -993.901927 Eh
Sum of electronic and thermal Free Energies -993.953228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3498 0.6731 -1.3065 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4891 -62.1752 -82.2016 -1.8653 1.3042 1.5183

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