GENERAL INFO

Title: 000055114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 1
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: -1914.72976983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 -2.9974 0.0000 3.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8104 -109.6058 -115.1723 0.6873 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1914.72977137 Eh
Zero-point correction 0.132073 Eh
Thermal correction to Energy 0.144819 Eh
Thermal correction to Enthalpy 0.145763 Eh
Thermal correction to Gibbs Free Energy 0.091737 Eh
Sum of electronic and zero-point Energies -1914.597698 Eh
Sum of electronic and thermal Energies -1914.584953 Eh
Sum of electronic and thermal Enthalpies -1914.584008 Eh
Sum of electronic and thermal Free Energies -1914.638034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1155 2.9996 0.0000 3.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8557 -106.8982 -115.1721 -0.4506 -0.0001 0.0000

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