GENERAL INFO

Title: 000110951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 F 2
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: -1236.02616445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9975 2.6075 1.0451 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6287 -54.0019 -54.0527 -2.0509 -0.1162 0.6279

JOB |

Energies

Energy Value Units
SCF Done: -1236.02620516 Eh
Zero-point correction 0.067580 Eh
Thermal correction to Energy 0.075455 Eh
Thermal correction to Enthalpy 0.076399 Eh
Thermal correction to Gibbs Free Energy 0.034366 Eh
Sum of electronic and zero-point Energies -1235.958626 Eh
Sum of electronic and thermal Energies -1235.950750 Eh
Sum of electronic and thermal Enthalpies -1235.949806 Eh
Sum of electronic and thermal Free Energies -1235.991839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 2.7985 -1.0257 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5957 -53.1151 -54.2219 0.7377 0.2782 -0.4444

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