GENERAL INFO

Title: 000006600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 1 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: -1072.86743643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8223 0.1667 0.4726 0.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4230 -58.7164 -54.0154 0.7744 -1.4272 -0.6187

JOB |

Energies

Energy Value Units
SCF Done: -1072.86740017 Eh
Zero-point correction 0.029275 Eh
Thermal correction to Energy 0.038125 Eh
Thermal correction to Enthalpy 0.039069 Eh
Thermal correction to Gibbs Free Energy -0.006165 Eh
Sum of electronic and zero-point Energies -1072.838125 Eh
Sum of electronic and thermal Energies -1072.829276 Eh
Sum of electronic and thermal Enthalpies -1072.828331 Eh
Sum of electronic and thermal Free Energies -1072.873565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 0.0447 -0.5689 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5026 -58.7900 -54.5818 -0.8251 -1.7035 0.6643

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