GENERAL INFO

Title: 000277408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F15O3P
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: -2409.01312416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1483 -0.2022 0.4388 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1331 -180.8978 -165.7866 1.4222 -2.6556 0.7510

JOB |

Energies

Energy Value Units
SCF Done: -2409.01306974 Eh
Zero-point correction 0.166491 Eh
Thermal correction to Energy 0.196647 Eh
Thermal correction to Enthalpy 0.197591 Eh
Thermal correction to Gibbs Free Energy 0.103531 Eh
Sum of electronic and zero-point Energies -2408.846579 Eh
Sum of electronic and thermal Energies -2408.816423 Eh
Sum of electronic and thermal Enthalpies -2408.815479 Eh
Sum of electronic and thermal Free Energies -2408.909539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1424 -0.0625 0.5137 3.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3887 -178.9188 -167.6872 0.6125 -3.2182 5.1460

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