GENERAL INFO

Title: 000297407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12F6N2O
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: -1246.88263728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6352 -5.0552 -2.7007 7.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4209 -110.8383 -126.0668 2.3961 6.3468 3.3233

JOB |

Energies

Energy Value Units
SCF Done: -1246.88263997 Eh
Zero-point correction 0.228661 Eh
Thermal correction to Energy 0.249179 Eh
Thermal correction to Enthalpy 0.250123 Eh
Thermal correction to Gibbs Free Energy 0.176857 Eh
Sum of electronic and zero-point Energies -1246.653979 Eh
Sum of electronic and thermal Energies -1246.633461 Eh
Sum of electronic and thermal Enthalpies -1246.632517 Eh
Sum of electronic and thermal Free Energies -1246.705783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6930 4.9107 -2.8621 7.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7165 -110.7886 -125.4876 0.8306 -5.8595 -4.2135

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