GENERAL INFO

Title: 000159915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9 O 2
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: -4747.26312866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9440 -0.9540 0.1336 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3685 -193.7637 -196.3278 5.2823 -2.2233 1.6574

JOB |

Energies

Energy Value Units
SCF Done: -4747.26314082 Eh
Zero-point correction 0.098290 Eh
Thermal correction to Energy 0.121560 Eh
Thermal correction to Enthalpy 0.122504 Eh
Thermal correction to Gibbs Free Energy 0.042100 Eh
Sum of electronic and zero-point Energies -4747.164850 Eh
Sum of electronic and thermal Energies -4747.141581 Eh
Sum of electronic and thermal Enthalpies -4747.140637 Eh
Sum of electronic and thermal Free Energies -4747.221041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9453 0.9417 0.1916 2.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5700 -193.5661 -196.6094 5.2068 2.6116 -1.4407

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