GENERAL INFO

Title: 000239406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29FO4
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: -1216.81896140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3735 0.8741 -3.2224 5.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9765 -144.4670 -158.9431 3.3512 20.9785 -8.5807

JOB |

Energies

Energy Value Units
SCF Done: -1216.81890826 Eh
Zero-point correction 0.461289 Eh
Thermal correction to Energy 0.486805 Eh
Thermal correction to Enthalpy 0.487749 Eh
Thermal correction to Gibbs Free Energy 0.408105 Eh
Sum of electronic and zero-point Energies -1216.357619 Eh
Sum of electronic and thermal Energies -1216.332103 Eh
Sum of electronic and thermal Enthalpies -1216.331159 Eh
Sum of electronic and thermal Free Energies -1216.410803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3613 0.9174 3.2268 5.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1869 -144.0699 -159.5329 -3.3266 21.4180 8.5394

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