GENERAL INFO

Title: 000276076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19F6O3P
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: -1671.19273394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -4.8141 0.0872 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2003 -149.4408 -142.3503 1.8690 1.3769 9.5770

JOB |

Energies

Energy Value Units
SCF Done: -1671.19265948 Eh
Zero-point correction 0.309524 Eh
Thermal correction to Energy 0.336839 Eh
Thermal correction to Enthalpy 0.337783 Eh
Thermal correction to Gibbs Free Energy 0.247876 Eh
Sum of electronic and zero-point Energies -1670.883136 Eh
Sum of electronic and thermal Energies -1670.855821 Eh
Sum of electronic and thermal Enthalpies -1670.854876 Eh
Sum of electronic and thermal Free Energies -1670.944783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5195 1.8408 -0.8092 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1517 -138.0780 -144.2051 9.6022 -6.3555 6.2097

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