GENERAL INFO

Title: 000069646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -491.571273973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7309 -1.0384 0.0730 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6712 -41.2266 -40.8008 -1.6236 0.1269 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -491.571267484 Eh
Zero-point correction 0.081843 Eh
Thermal correction to Energy 0.089506 Eh
Thermal correction to Enthalpy 0.090450 Eh
Thermal correction to Gibbs Free Energy 0.049024 Eh
Sum of electronic and zero-point Energies -491.489425 Eh
Sum of electronic and thermal Energies -491.481762 Eh
Sum of electronic and thermal Enthalpies -491.480817 Eh
Sum of electronic and thermal Free Energies -491.522244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7294 -1.0464 0.0021 3.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6829 -41.2556 -40.7965 -1.5817 0.0106 0.0101

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