GENERAL INFO

Title: 000009889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 1 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: -292.036090535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3024 -4.1968 -0.0139 4.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7042 -31.1263 -27.4813 -0.1813 0.0154 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -292.036090182 Eh
Zero-point correction 0.074482 Eh
Thermal correction to Energy 0.079654 Eh
Thermal correction to Enthalpy 0.080599 Eh
Thermal correction to Gibbs Free Energy 0.045883 Eh
Sum of electronic and zero-point Energies -291.961608 Eh
Sum of electronic and thermal Energies -291.956436 Eh
Sum of electronic and thermal Enthalpies -291.955492 Eh
Sum of electronic and thermal Free Energies -291.990208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4197 -4.1304 -0.0060 4.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6031 -31.5243 -27.4813 -0.1610 0.0196 0.0034

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