GENERAL INFO

Title: 000158147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2524.35711438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 -0.0019 0.0003 1.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1127 -129.3845 -137.3355 6.1264 -0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2524.35710878 Eh
Zero-point correction 0.128622 Eh
Thermal correction to Energy 0.145205 Eh
Thermal correction to Enthalpy 0.146149 Eh
Thermal correction to Gibbs Free Energy 0.083023 Eh
Sum of electronic and zero-point Energies -2524.228487 Eh
Sum of electronic and thermal Energies -2524.211904 Eh
Sum of electronic and thermal Enthalpies -2524.210959 Eh
Sum of electronic and thermal Free Energies -2524.274086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 0.0276 -0.0003 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2672 -129.2113 -137.3357 -5.9080 0.0008 -0.0002

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