GENERAL INFO

Title: 000078283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 5 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: -994.523906040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0302 1.1304 0.9265 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3242 -101.1070 -87.9580 -3.0318 -4.3289 -0.9601

JOB |

Energies

Energy Value Units
SCF Done: -994.523889428 Eh
Zero-point correction 0.125802 Eh
Thermal correction to Energy 0.141087 Eh
Thermal correction to Enthalpy 0.142031 Eh
Thermal correction to Gibbs Free Energy 0.082196 Eh
Sum of electronic and zero-point Energies -994.398087 Eh
Sum of electronic and thermal Energies -994.382803 Eh
Sum of electronic and thermal Enthalpies -994.381859 Eh
Sum of electronic and thermal Free Energies -994.441694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0084 1.0446 1.0850 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7046 -100.7350 -88.2635 -2.5743 -4.7435 -2.4463

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