GENERAL INFO

Title: 000009877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 F 3 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: -950.934473331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1164 -1.2246 -1.4719 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8103 -56.0136 -51.5369 1.1588 -2.3280 -0.6828

JOB |

Energies

Energy Value Units
SCF Done: -950.934494350 Eh
Zero-point correction 0.072414 Eh
Thermal correction to Energy 0.081396 Eh
Thermal correction to Enthalpy 0.082340 Eh
Thermal correction to Gibbs Free Energy 0.037328 Eh
Sum of electronic and zero-point Energies -950.862080 Eh
Sum of electronic and thermal Energies -950.853098 Eh
Sum of electronic and thermal Enthalpies -950.852154 Eh
Sum of electronic and thermal Free Energies -950.897167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -1.8624 -1.5659 3.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6709 -55.2356 -51.5864 3.5533 -1.5239 -1.4357

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