GENERAL INFO

Title: 000293586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12F6O2
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: -1479.08402474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8064 -1.1924 2.0733 8.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4549 -137.9820 -162.4507 5.1103 4.3405 -3.0039

JOB |

Energies

Energy Value Units
SCF Done: -1479.08400349 Eh
Zero-point correction 0.265701 Eh
Thermal correction to Energy 0.288381 Eh
Thermal correction to Enthalpy 0.289325 Eh
Thermal correction to Gibbs Free Energy 0.212949 Eh
Sum of electronic and zero-point Energies -1478.818303 Eh
Sum of electronic and thermal Energies -1478.795622 Eh
Sum of electronic and thermal Enthalpies -1478.794678 Eh
Sum of electronic and thermal Free Energies -1478.871054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7138 1.9046 1.8774 8.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1985 -138.1827 -162.8309 4.9478 -5.3361 1.1109

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