GENERAL INFO

Title: 000012608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 O 1 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: -787.239912674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7436 1.5413 3.7211 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7723 -66.4703 -67.6673 4.7641 9.8231 1.1321

JOB |

Energies

Energy Value Units
SCF Done: -787.239879630 Eh
Zero-point correction 0.133193 Eh
Thermal correction to Energy 0.143373 Eh
Thermal correction to Enthalpy 0.144318 Eh
Thermal correction to Gibbs Free Energy 0.096881 Eh
Sum of electronic and zero-point Energies -787.106686 Eh
Sum of electronic and thermal Energies -787.096506 Eh
Sum of electronic and thermal Enthalpies -787.095562 Eh
Sum of electronic and thermal Free Energies -787.142999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6034 -2.3318 3.4375 5.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0130 -65.5311 -69.2601 6.0108 -7.3843 -0.6337

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