GENERAL INFO

Title: 000177768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 2 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: -1072.34109609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.2891 0.0000 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7141 -45.7354 -38.7126 0.0002 1.1345 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1072.34108183 Eh
Zero-point correction 0.036991 Eh
Thermal correction to Energy 0.042195 Eh
Thermal correction to Enthalpy 0.043139 Eh
Thermal correction to Gibbs Free Energy 0.007272 Eh
Sum of electronic and zero-point Energies -1072.304090 Eh
Sum of electronic and thermal Energies -1072.298887 Eh
Sum of electronic and thermal Enthalpies -1072.297943 Eh
Sum of electronic and thermal Free Energies -1072.333810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.2891 0.0003 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7809 -46.2043 -38.6449 0.0003 0.8613 0.0008

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