GENERAL INFO

Title: 000093767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 21 O 4 P 1
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: -3196.82801897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1269 1.7810 -1.5000 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0305 -219.3909 -240.0062 9.0300 -17.4418 -9.0264

JOB |

Energies

Energy Value Units
SCF Done: -3196.82790930 Eh
Zero-point correction 0.202617 Eh
Thermal correction to Energy 0.243245 Eh
Thermal correction to Enthalpy 0.244190 Eh
Thermal correction to Gibbs Free Energy 0.124358 Eh
Sum of electronic and zero-point Energies -3196.625293 Eh
Sum of electronic and thermal Energies -3196.584664 Eh
Sum of electronic and thermal Enthalpies -3196.583720 Eh
Sum of electronic and thermal Free Energies -3196.703551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1320 1.3381 -1.8999 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7957 -225.2933 -234.3844 3.9117 -18.7482 -12.7393

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