GENERAL INFO

Title: 000067739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 8 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: -1295.59905134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8300 0.9681 -2.4806 4.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9129 -111.4935 -109.9440 0.4579 -5.1462 1.7941

JOB |

Energies

Energy Value Units
SCF Done: -1295.59910578 Eh
Zero-point correction 0.165802 Eh
Thermal correction to Energy 0.185796 Eh
Thermal correction to Enthalpy 0.186740 Eh
Thermal correction to Gibbs Free Energy 0.114161 Eh
Sum of electronic and zero-point Energies -1295.433304 Eh
Sum of electronic and thermal Energies -1295.413310 Eh
Sum of electronic and thermal Enthalpies -1295.412366 Eh
Sum of electronic and thermal Free Energies -1295.484945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6670 2.8221 -0.5926 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8132 -109.8318 -110.7904 -5.9262 -0.0745 1.7506

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