GENERAL INFO

Title: 000017822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 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: -935.703196328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 -0.2075 -1.7691 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2563 -47.6375 -43.1087 -0.9351 -1.4246 -0.8739

JOB |

Energies

Energy Value Units
SCF Done: -935.703192682 Eh
Zero-point correction 0.032976 Eh
Thermal correction to Energy 0.039873 Eh
Thermal correction to Enthalpy 0.040817 Eh
Thermal correction to Gibbs Free Energy 0.000759 Eh
Sum of electronic and zero-point Energies -935.670216 Eh
Sum of electronic and thermal Energies -935.663320 Eh
Sum of electronic and thermal Enthalpies -935.662376 Eh
Sum of electronic and thermal Free Energies -935.702434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 -0.0087 -1.7695 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1924 -48.0520 -43.1208 -0.6544 -0.6810 -1.3842

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