GENERAL INFO

Title: 000125055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 3 O 5 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: -1171.96873005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1493 -0.0328 1.3125 5.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0046 -86.0653 -78.8441 8.9214 -13.6346 -2.8042

JOB |

Energies

Energy Value Units
SCF Done: -1171.96876188 Eh
Zero-point correction 0.113140 Eh
Thermal correction to Energy 0.127709 Eh
Thermal correction to Enthalpy 0.128653 Eh
Thermal correction to Gibbs Free Energy 0.069738 Eh
Sum of electronic and zero-point Energies -1171.855622 Eh
Sum of electronic and thermal Energies -1171.841053 Eh
Sum of electronic and thermal Enthalpies -1171.840109 Eh
Sum of electronic and thermal Free Energies -1171.899024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0810 1.0387 1.1596 5.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8254 -82.0643 -78.1453 7.1228 -11.2411 -5.0142

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