GENERAL INFO

Title: 000063050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 6
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: -1405.13268793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1131 0.8759 3.1171 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4734 -159.4971 -181.5907 -6.9864 19.1406 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1405.13268247 Eh
Zero-point correction 0.472837 Eh
Thermal correction to Energy 0.500715 Eh
Thermal correction to Enthalpy 0.501660 Eh
Thermal correction to Gibbs Free Energy 0.417620 Eh
Sum of electronic and zero-point Energies -1404.659845 Eh
Sum of electronic and thermal Energies -1404.631967 Eh
Sum of electronic and thermal Enthalpies -1404.631023 Eh
Sum of electronic and thermal Free Energies -1404.715062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 0.8362 3.1542 3.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5557 -159.6033 -182.6312 -7.4960 20.3305 0.6017

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