GENERAL INFO

Title: 000006420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3660
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: -1991.12784457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7895 0.6692 -0.0020 1.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9399 -68.7632 -65.1595 -1.8801 0.0041 -0.0552

JOB |

Energies

Energy Value Units
SCF Done: -1991.12787629 Eh
Zero-point correction 0.017554 Eh
Thermal correction to Energy 0.025460 Eh
Thermal correction to Enthalpy 0.026404 Eh
Thermal correction to Gibbs Free Energy -0.017023 Eh
Sum of electronic and zero-point Energies -1991.110323 Eh
Sum of electronic and thermal Energies -1991.102417 Eh
Sum of electronic and thermal Enthalpies -1991.101472 Eh
Sum of electronic and thermal Free Energies -1991.144900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 -0.9055 -0.0022 1.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7521 -70.4684 -65.1583 -1.6588 0.0129 0.0241

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