GENERAL INFO

Title: 000141681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -565.516411511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3022 -0.0365 -0.0031 1.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5471 -44.7874 -44.0183 6.4520 -0.0401 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -565.516411338 Eh
Zero-point correction 0.063529 Eh
Thermal correction to Energy 0.071553 Eh
Thermal correction to Enthalpy 0.072497 Eh
Thermal correction to Gibbs Free Energy 0.028123 Eh
Sum of electronic and zero-point Energies -565.452882 Eh
Sum of electronic and thermal Energies -565.444859 Eh
Sum of electronic and thermal Enthalpies -565.443915 Eh
Sum of electronic and thermal Free Energies -565.488289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3025 -0.0259 0.0024 1.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2611 -44.8926 -44.0182 -6.5062 -0.0013 0.0007

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