GENERAL INFO

Title: 000277420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13F15IO3P
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: -2576.81204291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -1.4456 1.7665 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1149 -209.9032 -202.5868 -2.8636 -8.7851 1.2093

JOB |

Energies

Energy Value Units
SCF Done: -2576.81230954 Eh
Zero-point correction 0.267493 Eh
Thermal correction to Energy 0.305047 Eh
Thermal correction to Enthalpy 0.305991 Eh
Thermal correction to Gibbs Free Energy 0.192523 Eh
Sum of electronic and zero-point Energies -2576.544817 Eh
Sum of electronic and thermal Energies -2576.507263 Eh
Sum of electronic and thermal Enthalpies -2576.506319 Eh
Sum of electronic and thermal Free Energies -2576.619787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3385 1.7113 -1.4758 2.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1718 -198.5702 -209.5597 -0.7083 0.5488 1.3530

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