GENERAL INFO

Title: 000009782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 5
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: -1329.99203598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0595 -0.4917 -3.5510 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8831 -152.2155 -173.7163 4.9222 -15.6870 2.8224

JOB |

Energies

Energy Value Units
SCF Done: -1329.99209694 Eh
Zero-point correction 0.469593 Eh
Thermal correction to Energy 0.496694 Eh
Thermal correction to Enthalpy 0.497638 Eh
Thermal correction to Gibbs Free Energy 0.414916 Eh
Sum of electronic and zero-point Energies -1329.522504 Eh
Sum of electronic and thermal Energies -1329.495403 Eh
Sum of electronic and thermal Enthalpies -1329.494459 Eh
Sum of electronic and thermal Free Energies -1329.577181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0860 1.1888 3.3570 4.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8875 -152.0803 -173.8393 -2.1902 16.6178 -1.7137

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