GENERAL INFO

Title: 000240768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27FO4
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: -1215.59433692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8798 -0.0954 2.6076 5.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1666 -138.7479 -160.3075 -0.9746 20.8416 5.3031

JOB |

Energies

Energy Value Units
SCF Done: -1215.59436017 Eh
Zero-point correction 0.439198 Eh
Thermal correction to Energy 0.463327 Eh
Thermal correction to Enthalpy 0.464271 Eh
Thermal correction to Gibbs Free Energy 0.387758 Eh
Sum of electronic and zero-point Energies -1215.155162 Eh
Sum of electronic and thermal Energies -1215.131034 Eh
Sum of electronic and thermal Enthalpies -1215.130089 Eh
Sum of electronic and thermal Free Energies -1215.206603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8617 -0.0725 2.6415 5.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0380 -138.5205 -160.8911 -1.1122 21.1870 5.0403

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