GENERAL INFO

Title: 000136304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69734
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: -491.551790540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4507 2.7093 0.0671 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0765 -40.4315 -40.7473 2.5724 0.0784 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -491.551787546 Eh
Zero-point correction 0.081590 Eh
Thermal correction to Energy 0.089363 Eh
Thermal correction to Enthalpy 0.090307 Eh
Thermal correction to Gibbs Free Energy 0.048660 Eh
Sum of electronic and zero-point Energies -491.470197 Eh
Sum of electronic and thermal Energies -491.462424 Eh
Sum of electronic and thermal Enthalpies -491.461480 Eh
Sum of electronic and thermal Free Energies -491.503128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5083 2.6352 -0.0012 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1005 -40.6092 -40.7472 2.3818 0.0117 -0.0113

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