GENERAL INFO

Title: 000066156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 1 F 7
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: -1272.42383939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.6908 -0.4366 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1130 -66.2295 -68.1381 -0.0048 0.0075 1.3837

JOB |

Energies

Energy Value Units
SCF Done: -1272.42383405 Eh
Zero-point correction 0.035059 Eh
Thermal correction to Energy 0.045781 Eh
Thermal correction to Enthalpy 0.046726 Eh
Thermal correction to Gibbs Free Energy -0.002508 Eh
Sum of electronic and zero-point Energies -1272.388775 Eh
Sum of electronic and thermal Energies -1272.378053 Eh
Sum of electronic and thermal Enthalpies -1272.377108 Eh
Sum of electronic and thermal Free Energies -1272.426342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.7783 0.2492 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1136 -65.9579 -68.7026 0.0003 -0.0088 0.6816

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