GENERAL INFO

Title: 000248418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31FO5
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: -1369.28167918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0704 1.7063 1.1918 4.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1705 -155.8599 -172.9372 -4.2474 -28.1680 5.2640

JOB |

Energies

Energy Value Units
SCF Done: -1369.28167849 Eh
Zero-point correction 0.497764 Eh
Thermal correction to Energy 0.526419 Eh
Thermal correction to Enthalpy 0.527364 Eh
Thermal correction to Gibbs Free Energy 0.440279 Eh
Sum of electronic and zero-point Energies -1368.783915 Eh
Sum of electronic and thermal Energies -1368.755259 Eh
Sum of electronic and thermal Enthalpies -1368.754315 Eh
Sum of electronic and thermal Free Energies -1368.841399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0954 1.6312 1.2129 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9696 -156.4053 -173.0271 -4.0407 -28.8252 5.4207

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