GENERAL INFO

Title: 000116031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 4 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: -2375.53141041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6480 0.2324 -1.8103 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9733 -124.0866 -121.1284 -0.3914 9.1855 2.5310

JOB |

Energies

Energy Value Units
SCF Done: -2375.53139421 Eh
Zero-point correction 0.157736 Eh
Thermal correction to Energy 0.173323 Eh
Thermal correction to Enthalpy 0.174267 Eh
Thermal correction to Gibbs Free Energy 0.111196 Eh
Sum of electronic and zero-point Energies -2375.373658 Eh
Sum of electronic and thermal Energies -2375.358072 Eh
Sum of electronic and thermal Enthalpies -2375.357127 Eh
Sum of electronic and thermal Free Energies -2375.420198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6006 -0.4715 -1.8324 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2609 -124.0428 -120.4039 -2.1905 -10.1086 -1.3665

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