GENERAL INFO

Title: 000238400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Cl2FO
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: -1290.50045496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5444 0.2234 1.2099 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7054 -67.4178 -67.5155 3.0403 -0.3811 2.0957

JOB |

Energies

Energy Value Units
SCF Done: -1290.50044985 Eh
Zero-point correction 0.134789 Eh
Thermal correction to Energy 0.145909 Eh
Thermal correction to Enthalpy 0.146853 Eh
Thermal correction to Gibbs Free Energy 0.097146 Eh
Sum of electronic and zero-point Energies -1290.365661 Eh
Sum of electronic and thermal Energies -1290.354541 Eh
Sum of electronic and thermal Enthalpies -1290.353596 Eh
Sum of electronic and thermal Free Energies -1290.403304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5851 0.4034 -1.1064 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1487 -68.7568 -65.5624 -2.5332 0.0775 1.7215

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