GENERAL INFO

Title: 000228785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO6
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: -1367.09519452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1944 0.6144 -3.5695 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5793 -158.7390 -167.6226 0.3787 -13.0906 3.3030

JOB |

Energies

Energy Value Units
SCF Done: -1367.09515734 Eh
Zero-point correction 0.468713 Eh
Thermal correction to Energy 0.496260 Eh
Thermal correction to Enthalpy 0.497204 Eh
Thermal correction to Gibbs Free Energy 0.413025 Eh
Sum of electronic and zero-point Energies -1366.626444 Eh
Sum of electronic and thermal Energies -1366.598897 Eh
Sum of electronic and thermal Enthalpies -1366.597953 Eh
Sum of electronic and thermal Free Energies -1366.682132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0854 -1.2913 3.4204 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4290 -160.6965 -167.0883 -0.3710 16.2803 4.8616

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