GENERAL INFO

Title: 000136203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 9 O 3 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: -1696.36178523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 -1.0950 1.7723 2.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6885 -132.6749 -114.3991 -4.9273 -3.6177 4.7074

JOB |

Energies

Energy Value Units
SCF Done: -1696.36174753 Eh
Zero-point correction 0.135713 Eh
Thermal correction to Energy 0.156539 Eh
Thermal correction to Enthalpy 0.157483 Eh
Thermal correction to Gibbs Free Energy 0.079649 Eh
Sum of electronic and zero-point Energies -1696.226034 Eh
Sum of electronic and thermal Energies -1696.205208 Eh
Sum of electronic and thermal Enthalpies -1696.204264 Eh
Sum of electronic and thermal Free Energies -1696.282098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3820 -0.7249 1.6835 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9653 -116.2808 -112.4299 1.0814 -1.6178 -5.0144

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