GENERAL INFO

Title: 000067889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40869
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: -642.811232682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8268 0.2915 -0.0007 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3974 -58.1052 -57.4239 -8.1430 0.0049 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -642.811230504 Eh
Zero-point correction 0.096196 Eh
Thermal correction to Energy 0.106467 Eh
Thermal correction to Enthalpy 0.107411 Eh
Thermal correction to Gibbs Free Energy 0.058072 Eh
Sum of electronic and zero-point Energies -642.715034 Eh
Sum of electronic and thermal Energies -642.704764 Eh
Sum of electronic and thermal Enthalpies -642.703820 Eh
Sum of electronic and thermal Free Energies -642.753158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8293 -0.2653 0.0007 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5495 -58.2591 -57.4239 8.1103 0.0024 0.0015

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