GENERAL INFO

Title: 000061113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45092
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: -1272.41825863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2968 -0.7061 -0.4298 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1790 -67.4486 -67.8550 1.1764 1.0009 1.1888

JOB |

Energies

Energy Value Units
SCF Done: -1272.41821438 Eh
Zero-point correction 0.034908 Eh
Thermal correction to Energy 0.045690 Eh
Thermal correction to Enthalpy 0.046634 Eh
Thermal correction to Gibbs Free Energy -0.003141 Eh
Sum of electronic and zero-point Energies -1272.383306 Eh
Sum of electronic and thermal Energies -1272.372524 Eh
Sum of electronic and thermal Enthalpies -1272.371580 Eh
Sum of electronic and thermal Free Energies -1272.421355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 -0.7266 -0.1275 0.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5703 -67.5846 -68.6694 1.4782 0.5764 0.4967

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