GENERAL INFO

Title: 000144338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -642.833910138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0552 0.2079 -0.0824 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4488 -57.4067 -57.6458 -6.2019 1.7989 0.0646

JOB |

Energies

Energy Value Units
SCF Done: -642.833944620 Eh
Zero-point correction 0.096306 Eh
Thermal correction to Energy 0.106611 Eh
Thermal correction to Enthalpy 0.107555 Eh
Thermal correction to Gibbs Free Energy 0.059315 Eh
Sum of electronic and zero-point Energies -642.737638 Eh
Sum of electronic and thermal Energies -642.727333 Eh
Sum of electronic and thermal Enthalpies -642.726389 Eh
Sum of electronic and thermal Free Energies -642.774629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0508 0.2626 0.0169 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9877 -57.7141 -57.5926 -6.4325 -0.0255 0.0059

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