GENERAL INFO

Title: 000259028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO2
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: -1066.52099543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.2401 -0.5331 2.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5862 -135.0941 -144.3874 -16.7015 3.3640 -0.9356

JOB |

Energies

Energy Value Units
SCF Done: -1066.52098235 Eh
Zero-point correction 0.455638 Eh
Thermal correction to Energy 0.478759 Eh
Thermal correction to Enthalpy 0.479703 Eh
Thermal correction to Gibbs Free Energy 0.402881 Eh
Sum of electronic and zero-point Energies -1066.065344 Eh
Sum of electronic and thermal Energies -1066.042224 Eh
Sum of electronic and thermal Enthalpies -1066.041279 Eh
Sum of electronic and thermal Free Energies -1066.118101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0572 -0.2912 -0.5633 2.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8678 -134.9561 -144.4684 -16.8605 -1.2413 0.4858

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