GENERAL INFO

Title: 000067874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: -643.803291856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1542 1.7398 -0.0021 4.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0122 -53.9587 -66.3033 7.2266 0.0097 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -643.803294900 Eh
Zero-point correction 0.105404 Eh
Thermal correction to Energy 0.113978 Eh
Thermal correction to Enthalpy 0.114922 Eh
Thermal correction to Gibbs Free Energy 0.071656 Eh
Sum of electronic and zero-point Energies -643.697891 Eh
Sum of electronic and thermal Energies -643.689317 Eh
Sum of electronic and thermal Enthalpies -643.688373 Eh
Sum of electronic and thermal Free Energies -643.731638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1775 1.6832 -0.0007 4.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9809 -54.1810 -66.3034 7.4988 0.0014 -0.0001

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