GENERAL INFO

Title: 000137512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70952
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: -491.573436880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7513 1.1599 1.5885 2.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5832 -39.2918 -39.3020 1.3837 5.4611 1.3469

JOB |

Energies

Energy Value Units
SCF Done: -491.573448229 Eh
Zero-point correction 0.082660 Eh
Thermal correction to Energy 0.090270 Eh
Thermal correction to Enthalpy 0.091214 Eh
Thermal correction to Gibbs Free Energy 0.050250 Eh
Sum of electronic and zero-point Energies -491.490788 Eh
Sum of electronic and thermal Energies -491.483179 Eh
Sum of electronic and thermal Enthalpies -491.482234 Eh
Sum of electronic and thermal Free Energies -491.523198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7924 1.2600 1.4613 2.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3359 -39.1360 -39.6910 1.9655 5.4799 1.2158

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