GENERAL INFO

Title: 000215691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9F3NO6P
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: -1493.76262734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8483 -1.3803 -2.0832 8.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4853 -119.0637 -121.8541 -4.6323 -16.9484 -5.0185

JOB |

Energies

Energy Value Units
SCF Done: -1493.76260041 Eh
Zero-point correction 0.183586 Eh
Thermal correction to Energy 0.204928 Eh
Thermal correction to Enthalpy 0.205872 Eh
Thermal correction to Gibbs Free Energy 0.129580 Eh
Sum of electronic and zero-point Energies -1493.579014 Eh
Sum of electronic and thermal Energies -1493.557672 Eh
Sum of electronic and thermal Enthalpies -1493.556728 Eh
Sum of electronic and thermal Free Energies -1493.633021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8375 1.7544 1.8263 8.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8733 -122.1503 -118.8188 8.6635 13.1808 -5.2749

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