GENERAL INFO

Title: 000187452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 F 1 O 3 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: -1443.00315889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6493 -3.7722 -1.4703 4.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3934 -182.1158 -153.3354 -16.9757 -12.7931 3.3742

JOB |

Energies

Energy Value Units
SCF Done: -1443.00302193 Eh
Zero-point correction 0.417055 Eh
Thermal correction to Energy 0.441876 Eh
Thermal correction to Enthalpy 0.442820 Eh
Thermal correction to Gibbs Free Energy 0.355711 Eh
Sum of electronic and zero-point Energies -1442.585967 Eh
Sum of electronic and thermal Energies -1442.561146 Eh
Sum of electronic and thermal Enthalpies -1442.560202 Eh
Sum of electronic and thermal Free Energies -1442.647311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9612 2.5341 1.9812 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1797 -167.4910 -149.9276 19.3492 14.1707 5.6273

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