GENERAL INFO

Title: 000069610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 F 2 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: -655.690092619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6027 -0.0010 -0.7262 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8068 -38.0106 -41.3537 0.0012 -1.3349 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -655.690094935 Eh
Zero-point correction 0.046055 Eh
Thermal correction to Energy 0.052292 Eh
Thermal correction to Enthalpy 0.053236 Eh
Thermal correction to Gibbs Free Energy 0.016212 Eh
Sum of electronic and zero-point Energies -655.644040 Eh
Sum of electronic and thermal Energies -655.637803 Eh
Sum of electronic and thermal Enthalpies -655.636859 Eh
Sum of electronic and thermal Free Energies -655.673883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6480 0.3293 0.0000 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0927 -40.2889 -38.0107 3.2467 -0.0001 0.0000

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