GENERAL INFO

Title: 000242491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29FO3
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: -1179.74214513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9163 1.7590 0.0674 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0966 -149.8283 -155.3084 0.7290 23.5741 5.7154

JOB |

Energies

Energy Value Units
SCF Done: -1179.74220242 Eh
Zero-point correction 0.462298 Eh
Thermal correction to Energy 0.487632 Eh
Thermal correction to Enthalpy 0.488576 Eh
Thermal correction to Gibbs Free Energy 0.409266 Eh
Sum of electronic and zero-point Energies -1179.279904 Eh
Sum of electronic and thermal Energies -1179.254571 Eh
Sum of electronic and thermal Enthalpies -1179.253627 Eh
Sum of electronic and thermal Free Energies -1179.332936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9283 1.7335 0.0384 4.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1788 -149.4145 -155.8313 0.9677 23.7802 5.6981

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