GENERAL INFO

Title: 000075254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49199
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: -642.811490388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2666 -0.2344 0.0148 2.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5861 -56.9114 -57.0668 8.3009 -5.3072 -0.4992

JOB |

Energies

Energy Value Units
SCF Done: -642.811475689 Eh
Zero-point correction 0.095103 Eh
Thermal correction to Energy 0.105641 Eh
Thermal correction to Enthalpy 0.106586 Eh
Thermal correction to Gibbs Free Energy 0.057395 Eh
Sum of electronic and zero-point Energies -642.716373 Eh
Sum of electronic and thermal Energies -642.705834 Eh
Sum of electronic and thermal Enthalpies -642.704890 Eh
Sum of electronic and thermal Free Energies -642.754080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2781 -0.0348 -0.0280 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5194 -54.3931 -57.5021 9.7291 0.0619 -0.0754

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