GENERAL INFO

Title: 000009794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -604.766061850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4653 0.4365 0.0077 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0618 -56.8129 -50.2130 1.2022 -0.0012 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -604.766061729 Eh
Zero-point correction 0.090691 Eh
Thermal correction to Energy 0.099594 Eh
Thermal correction to Enthalpy 0.100539 Eh
Thermal correction to Gibbs Free Energy 0.053915 Eh
Sum of electronic and zero-point Energies -604.675371 Eh
Sum of electronic and thermal Energies -604.666467 Eh
Sum of electronic and thermal Enthalpies -604.665523 Eh
Sum of electronic and thermal Free Energies -604.712147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4648 -0.4417 -0.0071 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0745 -56.8501 -50.2130 -1.3624 -0.0056 -0.0117

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