GENERAL INFO

Title: 000006429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 F 4
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: -1395.06793759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0723 0.0007 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8853 -57.0308 -58.8173 0.0001 1.2743 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1395.06794672 Eh
Zero-point correction 0.022530 Eh
Thermal correction to Energy 0.030609 Eh
Thermal correction to Enthalpy 0.031553 Eh
Thermal correction to Gibbs Free Energy -0.011343 Eh
Sum of electronic and zero-point Energies -1395.045416 Eh
Sum of electronic and thermal Energies -1395.037338 Eh
Sum of electronic and thermal Enthalpies -1395.036393 Eh
Sum of electronic and thermal Free Energies -1395.079290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0723 -0.0001 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4093 -57.6203 -59.2933 0.0006 0.9762 0.0000

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