GENERAL INFO

Title: 000237866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31FO3
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: -1180.94731139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7252 4.0163 4.6522 8.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9418 -158.0940 -159.8668 15.5821 11.3926 -9.3282

JOB |

Energies

Energy Value Units
SCF Done: -1180.94727682 Eh
Zero-point correction 0.486333 Eh
Thermal correction to Energy 0.511183 Eh
Thermal correction to Enthalpy 0.512127 Eh
Thermal correction to Gibbs Free Energy 0.431807 Eh
Sum of electronic and zero-point Energies -1180.460943 Eh
Sum of electronic and thermal Energies -1180.436094 Eh
Sum of electronic and thermal Enthalpies -1180.435150 Eh
Sum of electronic and thermal Free Energies -1180.515470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7214 4.6514 4.0244 8.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0032 -159.9728 -157.4368 17.0002 9.6056 -8.9926

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