GENERAL INFO

Title: 000067907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 5 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: -688.659201825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -0.3027 1.8466 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3997 -51.2857 -48.3782 -1.4291 -3.6174 -1.2498

JOB |

Energies

Energy Value Units
SCF Done: -688.659191886 Eh
Zero-point correction 0.041594 Eh
Thermal correction to Energy 0.050454 Eh
Thermal correction to Enthalpy 0.051398 Eh
Thermal correction to Gibbs Free Energy 0.006616 Eh
Sum of electronic and zero-point Energies -688.617598 Eh
Sum of electronic and thermal Energies -688.608738 Eh
Sum of electronic and thermal Enthalpies -688.607794 Eh
Sum of electronic and thermal Free Energies -688.652576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 -0.1946 1.8603 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2699 -51.4056 -48.3468 -1.5910 -3.7593 -1.0559

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