GENERAL INFO

Title: 000027973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 4 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: -1991.08097271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 -0.9257 0.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5823 -65.2117 -68.8735 0.0012 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1991.08097271 Eh
Zero-point correction 0.017191 Eh
Thermal correction to Energy 0.024737 Eh
Thermal correction to Enthalpy 0.025681 Eh
Thermal correction to Gibbs Free Energy -0.016502 Eh
Sum of electronic and zero-point Energies -1991.063782 Eh
Sum of electronic and thermal Energies -1991.056236 Eh
Sum of electronic and thermal Enthalpies -1991.055292 Eh
Sum of electronic and thermal Free Energies -1991.097475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 -0.9257 0.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5823 -65.2117 -69.1406 0.0010 -0.0001 0.0003

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