GENERAL INFO

Title: 000285484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl2F4
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: -1472.36680474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1262 0.0006 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5366 -64.8042 -70.8098 0.0006 2.2121 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1472.36674062 Eh
Zero-point correction 0.055396 Eh
Thermal correction to Energy 0.065669 Eh
Thermal correction to Enthalpy 0.066613 Eh
Thermal correction to Gibbs Free Energy 0.018277 Eh
Sum of electronic and zero-point Energies -1472.311344 Eh
Sum of electronic and thermal Energies -1472.301072 Eh
Sum of electronic and thermal Enthalpies -1472.300128 Eh
Sum of electronic and thermal Free Energies -1472.348463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0027 3.1262 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2224 -72.1243 -63.9463 2.8399 0.0024 -0.0069

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