GENERAL INFO

Title: 000016359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 3 O 2
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: -1262.41845759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7911 0.8021 0.5999 3.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4862 -148.5377 -148.6898 16.9260 -5.1300 -7.6061

JOB |

Energies

Energy Value Units
SCF Done: -1262.41842589 Eh
Zero-point correction 0.392304 Eh
Thermal correction to Energy 0.416154 Eh
Thermal correction to Enthalpy 0.417099 Eh
Thermal correction to Gibbs Free Energy 0.337505 Eh
Sum of electronic and zero-point Energies -1262.026122 Eh
Sum of electronic and thermal Energies -1262.002272 Eh
Sum of electronic and thermal Enthalpies -1262.001327 Eh
Sum of electronic and thermal Free Energies -1262.080921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8035 0.7657 0.5680 3.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8597 -148.3239 -148.5321 16.3146 -5.6792 -7.5385

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