GENERAL INFO

Title: 000010299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7710
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: -994.038968556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6240 2.2948 0.1121 2.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2473 -67.5527 -79.7565 7.3437 0.6767 -2.9071

JOB |

Energies

Energy Value Units
SCF Done: -994.038958625 Eh
Zero-point correction 0.133967 Eh
Thermal correction to Energy 0.145122 Eh
Thermal correction to Enthalpy 0.146067 Eh
Thermal correction to Gibbs Free Energy 0.095177 Eh
Sum of electronic and zero-point Energies -993.904991 Eh
Sum of electronic and thermal Energies -993.893836 Eh
Sum of electronic and thermal Enthalpies -993.892892 Eh
Sum of electronic and thermal Free Energies -993.943782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6674 -2.2558 0.2170 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9414 -68.1357 -79.6707 8.5078 -0.4144 2.4583

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