GENERAL INFO

Title: 000239756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31F3O3
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: -1342.40576655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7244 2.3958 0.1519 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9732 -161.5244 -161.3107 6.0462 6.5228 -5.8729

JOB |

Energies

Energy Value Units
SCF Done: -1342.40591302 Eh
Zero-point correction 0.487936 Eh
Thermal correction to Energy 0.513980 Eh
Thermal correction to Enthalpy 0.514924 Eh
Thermal correction to Gibbs Free Energy 0.433328 Eh
Sum of electronic and zero-point Energies -1341.917978 Eh
Sum of electronic and thermal Energies -1341.891933 Eh
Sum of electronic and thermal Enthalpies -1341.890989 Eh
Sum of electronic and thermal Free Energies -1341.972585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7590 2.3460 0.0209 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9818 -161.5621 -160.7463 5.3354 5.7195 -5.6855

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