GENERAL INFO

Title: 000160541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 F 1 O 2 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: -710.167748286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9219 2.0718 -1.9976 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5677 -49.7285 -52.7080 8.5668 -4.5978 -2.9496

JOB |

Energies

Energy Value Units
SCF Done: -710.167704890 Eh
Zero-point correction 0.113077 Eh
Thermal correction to Energy 0.122831 Eh
Thermal correction to Enthalpy 0.123775 Eh
Thermal correction to Gibbs Free Energy 0.076421 Eh
Sum of electronic and zero-point Energies -710.054628 Eh
Sum of electronic and thermal Energies -710.044874 Eh
Sum of electronic and thermal Enthalpies -710.043930 Eh
Sum of electronic and thermal Free Energies -710.091284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 3.0822 -0.0731 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7680 -51.0501 -54.4155 8.5640 -0.6231 -3.0034

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