GENERAL INFO

Title: 000200492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1292.94002724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7038 2.9192 0.6289 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6664 -161.6057 -163.1773 6.9554 -27.6475 1.6101

JOB |

Energies

Energy Value Units
SCF Done: -1292.94016859 Eh
Zero-point correction 0.471083 Eh
Thermal correction to Energy 0.498356 Eh
Thermal correction to Enthalpy 0.499300 Eh
Thermal correction to Gibbs Free Energy 0.415178 Eh
Sum of electronic and zero-point Energies -1292.469085 Eh
Sum of electronic and thermal Energies -1292.441812 Eh
Sum of electronic and thermal Enthalpies -1292.440868 Eh
Sum of electronic and thermal Free Energies -1292.524990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7498 -2.6899 1.1969 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1300 -162.0413 -161.8974 10.5967 24.8178 -0.9790

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