GENERAL INFO

Title: 000071106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 4
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: -1254.85693291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0394 -0.9195 -3.0187 7.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0126 -151.0897 -165.4756 5.0960 -17.9824 5.9882

JOB |

Energies

Energy Value Units
SCF Done: -1254.85693695 Eh
Zero-point correction 0.465662 Eh
Thermal correction to Energy 0.491983 Eh
Thermal correction to Enthalpy 0.492928 Eh
Thermal correction to Gibbs Free Energy 0.412599 Eh
Sum of electronic and zero-point Energies -1254.391275 Eh
Sum of electronic and thermal Energies -1254.364954 Eh
Sum of electronic and thermal Enthalpies -1254.364009 Eh
Sum of electronic and thermal Free Energies -1254.444338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0018 1.0995 3.0442 7.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7415 -150.2860 -166.8122 -4.0169 19.0217 5.1021

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