GENERAL INFO

Title: 000010023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 F 1
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: -716.734527701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5130 3.2556 0.5285 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8268 -43.9106 -42.1215 -1.9973 -3.4724 -0.6641

JOB |

Energies

Energy Value Units
SCF Done: -716.734534154 Eh
Zero-point correction 0.114434 Eh
Thermal correction to Energy 0.121851 Eh
Thermal correction to Enthalpy 0.122795 Eh
Thermal correction to Gibbs Free Energy 0.081395 Eh
Sum of electronic and zero-point Energies -716.620100 Eh
Sum of electronic and thermal Energies -716.612683 Eh
Sum of electronic and thermal Enthalpies -716.611739 Eh
Sum of electronic and thermal Free Energies -716.653139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6708 3.1675 0.5846 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2466 -43.7359 -41.9912 -4.0241 -3.4453 -0.7814

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