GENERAL INFO

Title: 000151861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -290.811740617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1200 -3.0139 -0.0021 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4859 -27.1564 -28.7633 -0.3137 0.0052 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -290.811741036 Eh
Zero-point correction 0.052083 Eh
Thermal correction to Energy 0.057069 Eh
Thermal correction to Enthalpy 0.058014 Eh
Thermal correction to Gibbs Free Energy 0.024052 Eh
Sum of electronic and zero-point Energies -290.759658 Eh
Sum of electronic and thermal Energies -290.754672 Eh
Sum of electronic and thermal Enthalpies -290.753727 Eh
Sum of electronic and thermal Free Energies -290.787689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0920 -3.0427 -0.0013 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6295 -27.0534 -28.7633 -0.2645 0.0053 -0.0015

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