GENERAL INFO

Title: 000239405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27FO3
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: -1140.47199645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2286 -2.6306 -2.6316 7.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4830 -139.9866 -151.2116 13.8442 -13.5132 1.2452

JOB |

Energies

Energy Value Units
SCF Done: -1140.47192741 Eh
Zero-point correction 0.434694 Eh
Thermal correction to Energy 0.458398 Eh
Thermal correction to Enthalpy 0.459342 Eh
Thermal correction to Gibbs Free Energy 0.383941 Eh
Sum of electronic and zero-point Energies -1140.037233 Eh
Sum of electronic and thermal Energies -1140.013530 Eh
Sum of electronic and thermal Enthalpies -1140.012585 Eh
Sum of electronic and thermal Free Energies -1140.087986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1587 2.7069 2.7164 7.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4904 -139.7415 -152.0765 -13.7194 14.8508 1.4063

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