GENERAL INFO

Title: 000145514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 4 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: -1160.08210423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1940 2.6683 -0.4378 2.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2471 -84.4011 -81.4947 -6.5727 10.4600 2.8202

JOB |

Energies

Energy Value Units
SCF Done: -1160.08207754 Eh
Zero-point correction 0.128220 Eh
Thermal correction to Energy 0.142123 Eh
Thermal correction to Enthalpy 0.143067 Eh
Thermal correction to Gibbs Free Energy 0.084616 Eh
Sum of electronic and zero-point Energies -1159.953858 Eh
Sum of electronic and thermal Energies -1159.939955 Eh
Sum of electronic and thermal Enthalpies -1159.939011 Eh
Sum of electronic and thermal Free Energies -1159.997462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2813 -0.6304 2.5877 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2011 -82.8674 -81.2105 -10.7010 6.1617 2.7151

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