GENERAL INFO

Title: 000227675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29FO5
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: -1329.99742570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8913 -3.2936 -3.0602 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2176 -156.1246 -170.3018 -0.3612 -15.1806 -7.4327

JOB |

Energies

Energy Value Units
SCF Done: -1329.99735651 Eh
Zero-point correction 0.469196 Eh
Thermal correction to Energy 0.496568 Eh
Thermal correction to Enthalpy 0.497512 Eh
Thermal correction to Gibbs Free Energy 0.414481 Eh
Sum of electronic and zero-point Energies -1329.528160 Eh
Sum of electronic and thermal Energies -1329.500788 Eh
Sum of electronic and thermal Enthalpies -1329.499844 Eh
Sum of electronic and thermal Free Energies -1329.582876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 3.2290 3.1900 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2983 -155.8290 -171.1778 2.0329 15.9926 -7.4238

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