GENERAL INFO

Title: 000041967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -1088.07042527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9150 -1.4507 -0.3952 3.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7737 -64.4337 -67.1574 1.1461 0.3834 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -1088.07042010 Eh
Zero-point correction 0.068503 Eh
Thermal correction to Energy 0.079069 Eh
Thermal correction to Enthalpy 0.080013 Eh
Thermal correction to Gibbs Free Energy 0.031948 Eh
Sum of electronic and zero-point Energies -1088.001917 Eh
Sum of electronic and thermal Energies -1087.991351 Eh
Sum of electronic and thermal Enthalpies -1087.990407 Eh
Sum of electronic and thermal Free Energies -1088.038472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 -2.3335 -0.3944 3.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0597 -63.2006 -67.0892 4.3060 0.0647 0.2809

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