GENERAL INFO

Title: 000285378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F4
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: -746.323158327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6846 -3.8690 -0.4099 6.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7423 -74.6633 -75.7000 0.0088 -1.4709 -2.6895

JOB |

Energies

Energy Value Units
SCF Done: -746.323110734 Eh
Zero-point correction 0.150093 Eh
Thermal correction to Energy 0.162070 Eh
Thermal correction to Enthalpy 0.163014 Eh
Thermal correction to Gibbs Free Energy 0.108870 Eh
Sum of electronic and zero-point Energies -746.173018 Eh
Sum of electronic and thermal Energies -746.161041 Eh
Sum of electronic and thermal Enthalpies -746.160097 Eh
Sum of electronic and thermal Free Energies -746.214241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5236 4.0745 -0.1324 6.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5649 -73.5688 -75.9721 -0.6460 0.9779 2.6019

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