GENERAL INFO

Title: 000276080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10F6O4
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: -1514.04270157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7311 -148.5534 -147.7748 12.9191 -0.0031 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1514.04270318 Eh
Zero-point correction 0.234245 Eh
Thermal correction to Energy 0.257802 Eh
Thermal correction to Enthalpy 0.258746 Eh
Thermal correction to Gibbs Free Energy 0.175114 Eh
Sum of electronic and zero-point Energies -1513.808458 Eh
Sum of electronic and thermal Energies -1513.784901 Eh
Sum of electronic and thermal Enthalpies -1513.783957 Eh
Sum of electronic and thermal Free Energies -1513.867589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8364 -148.4480 -147.7748 -12.7951 -0.0031 0.0007

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