GENERAL INFO

Title: 000079011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 3 O 2
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: -603.537237784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 0.5459 -0.2338 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6524 -53.3847 -51.7614 -0.4242 0.0158 0.6730

JOB |

Energies

Energy Value Units
SCF Done: -603.537229497 Eh
Zero-point correction 0.067325 Eh
Thermal correction to Energy 0.075461 Eh
Thermal correction to Enthalpy 0.076405 Eh
Thermal correction to Gibbs Free Energy 0.033916 Eh
Sum of electronic and zero-point Energies -603.469904 Eh
Sum of electronic and thermal Energies -603.461768 Eh
Sum of electronic and thermal Enthalpies -603.460824 Eh
Sum of electronic and thermal Free Energies -603.503313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8161 -0.5771 -0.0081 3.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9560 -53.6322 -51.5219 -0.4299 -0.0146 -0.0588

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