GENERAL INFO

Title: 000126398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -787.450088572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7894 1.5265 -2.8998 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6144 -63.4099 -67.8224 -2.8941 -8.6234 2.9916

JOB |

Energies

Energy Value Units
SCF Done: -787.450075845 Eh
Zero-point correction 0.145674 Eh
Thermal correction to Energy 0.157610 Eh
Thermal correction to Enthalpy 0.158554 Eh
Thermal correction to Gibbs Free Energy 0.106364 Eh
Sum of electronic and zero-point Energies -787.304402 Eh
Sum of electronic and thermal Energies -787.292466 Eh
Sum of electronic and thermal Enthalpies -787.291522 Eh
Sum of electronic and thermal Free Energies -787.343712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1209 -0.6896 -3.1034 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9166 -62.9833 -65.8673 -2.0654 8.3207 1.5939

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