GENERAL INFO

Title: 000102335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82089
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: -1072.88103704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3099 0.8874 0.0001 1.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5209 -55.7155 -55.0919 0.3124 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1072.88100400 Eh
Zero-point correction 0.029504 Eh
Thermal correction to Energy 0.037362 Eh
Thermal correction to Enthalpy 0.038307 Eh
Thermal correction to Gibbs Free Energy -0.003931 Eh
Sum of electronic and zero-point Energies -1072.851500 Eh
Sum of electronic and thermal Energies -1072.843642 Eh
Sum of electronic and thermal Enthalpies -1072.842697 Eh
Sum of electronic and thermal Free Energies -1072.884935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4306 0.6757 -0.0001 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7003 -55.9833 -55.0918 -0.2211 0.0000 0.0001

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