GENERAL INFO

Title: 000074244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 F 5
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: -1992.84196313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 0.5078 0.1536 0.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6855 -83.1855 -81.1146 -1.3331 -2.0802 -0.6247

JOB |

Energies

Energy Value Units
SCF Done: -1992.84190750 Eh
Zero-point correction 0.031953 Eh
Thermal correction to Energy 0.043468 Eh
Thermal correction to Enthalpy 0.044412 Eh
Thermal correction to Gibbs Free Energy -0.007507 Eh
Sum of electronic and zero-point Energies -1992.809955 Eh
Sum of electronic and thermal Energies -1992.798440 Eh
Sum of electronic and thermal Enthalpies -1992.797495 Eh
Sum of electronic and thermal Free Energies -1992.849414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 0.1338 -0.5929 0.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9665 -81.5025 -83.8501 -0.7334 -2.0606 0.5362

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