GENERAL INFO

Title: 000176661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 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: -1605.60995495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3793 1.6607 0.0000 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5645 -107.3050 -114.3271 8.3812 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1605.60995288 Eh
Zero-point correction 0.147791 Eh
Thermal correction to Energy 0.161774 Eh
Thermal correction to Enthalpy 0.162718 Eh
Thermal correction to Gibbs Free Energy 0.106127 Eh
Sum of electronic and zero-point Energies -1605.462162 Eh
Sum of electronic and thermal Energies -1605.448179 Eh
Sum of electronic and thermal Enthalpies -1605.447235 Eh
Sum of electronic and thermal Free Energies -1605.503826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3923 1.6263 0.0000 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9880 -107.3495 -114.3272 9.4679 0.0004 -0.0001

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