GENERAL INFO

Title: 000069615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 4 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: -2353.06191104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0442 0.0006 0.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9579 -87.6236 -86.9318 0.0660 2.3993 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -2353.06189482 Eh
Zero-point correction 0.030778 Eh
Thermal correction to Energy 0.042533 Eh
Thermal correction to Enthalpy 0.043477 Eh
Thermal correction to Gibbs Free Energy -0.008308 Eh
Sum of electronic and zero-point Energies -2353.031117 Eh
Sum of electronic and thermal Energies -2353.019362 Eh
Sum of electronic and thermal Enthalpies -2353.018418 Eh
Sum of electronic and thermal Free Energies -2353.070203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0440 0.0005 0.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6482 -87.6279 -89.2405 -0.0013 -3.7882 0.0011

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