GENERAL INFO

Title: 000139118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 1 O 6 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: -1008.31864206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5691 0.7419 -1.8372 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7030 -58.4827 -64.6332 -3.3461 -7.5487 0.3992

JOB |

Energies

Energy Value Units
SCF Done: -1008.31866674 Eh
Zero-point correction 0.082575 Eh
Thermal correction to Energy 0.094931 Eh
Thermal correction to Enthalpy 0.095875 Eh
Thermal correction to Gibbs Free Energy 0.043295 Eh
Sum of electronic and zero-point Energies -1008.236092 Eh
Sum of electronic and thermal Energies -1008.223736 Eh
Sum of electronic and thermal Enthalpies -1008.222792 Eh
Sum of electronic and thermal Free Energies -1008.275372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1850 1.1909 1.8876 2.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5233 -58.5967 -66.6565 -2.0449 -10.6451 -2.4416

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