GENERAL INFO

Title: 000136702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 1 F 4 O 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: -1048.87506746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 -0.9480 -2.0703 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8659 -59.9781 -54.3508 -1.5610 -0.4254 -0.0803

JOB |

Energies

Energy Value Units
SCF Done: -1048.87505358 Eh
Zero-point correction 0.041300 Eh
Thermal correction to Energy 0.050465 Eh
Thermal correction to Enthalpy 0.051409 Eh
Thermal correction to Gibbs Free Energy 0.005042 Eh
Sum of electronic and zero-point Energies -1048.833754 Eh
Sum of electronic and thermal Energies -1048.824589 Eh
Sum of electronic and thermal Enthalpies -1048.823644 Eh
Sum of electronic and thermal Free Energies -1048.870011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0739 1.2974 -1.7433 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1318 -56.0811 -59.0273 -0.8350 -1.5711 -1.9957

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