GENERAL INFO

Title: 000251870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154708
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: -1180.93308275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4724 1.2854 1.0607 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2435 -150.6937 -155.9858 8.6182 23.6102 2.3522

JOB |

Energies

Energy Value Units
SCF Done: -1180.93309342 Eh
Zero-point correction 0.485737 Eh
Thermal correction to Energy 0.511346 Eh
Thermal correction to Enthalpy 0.512291 Eh
Thermal correction to Gibbs Free Energy 0.432960 Eh
Sum of electronic and zero-point Energies -1180.447356 Eh
Sum of electronic and thermal Energies -1180.421747 Eh
Sum of electronic and thermal Enthalpies -1180.420803 Eh
Sum of electronic and thermal Free Energies -1180.500134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4473 1.3334 1.1049 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0134 -150.9757 -156.2658 9.1041 24.2284 2.0116

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