GENERAL INFO

Title: 000136246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3
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: -607.914753620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2742 0.6011 0.0628 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6085 -56.3577 -67.0251 2.1367 -0.1418 -0.0480

JOB |

Energies

Energy Value Units
SCF Done: -607.914764314 Eh
Zero-point correction 0.129070 Eh
Thermal correction to Energy 0.138246 Eh
Thermal correction to Enthalpy 0.139190 Eh
Thermal correction to Gibbs Free Energy 0.094368 Eh
Sum of electronic and zero-point Energies -607.785695 Eh
Sum of electronic and thermal Energies -607.776518 Eh
Sum of electronic and thermal Enthalpies -607.775574 Eh
Sum of electronic and thermal Free Energies -607.820397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2529 0.7362 0.0640 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7161 -56.4166 -67.0248 2.0271 -0.1594 -0.0480

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