GENERAL INFO

Title: 000134645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72365
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: -1329.99788000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1889 -1.9174 0.4794 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1731 -159.1530 -160.0905 14.6282 27.2734 -5.9478

JOB |

Energies

Energy Value Units
SCF Done: -1329.99786986 Eh
Zero-point correction 0.469609 Eh
Thermal correction to Energy 0.496916 Eh
Thermal correction to Enthalpy 0.497860 Eh
Thermal correction to Gibbs Free Energy 0.415110 Eh
Sum of electronic and zero-point Energies -1329.528261 Eh
Sum of electronic and thermal Energies -1329.500954 Eh
Sum of electronic and thermal Enthalpies -1329.500009 Eh
Sum of electronic and thermal Free Energies -1329.582759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1618 2.0001 -0.3682 4.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1803 -159.3081 -161.0990 -15.1171 -28.3123 -6.4677

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