GENERAL INFO

Title: 000241342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146608
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: -1369.24369466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8838 -0.0180 -0.4276 3.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5010 -163.1900 -173.4167 -6.9174 -24.7028 -0.9750

JOB |

Energies

Energy Value Units
SCF Done: -1369.24370182 Eh
Zero-point correction 0.503346 Eh
Thermal correction to Energy 0.529527 Eh
Thermal correction to Enthalpy 0.530471 Eh
Thermal correction to Gibbs Free Energy 0.448830 Eh
Sum of electronic and zero-point Energies -1368.740356 Eh
Sum of electronic and thermal Energies -1368.714175 Eh
Sum of electronic and thermal Enthalpies -1368.713231 Eh
Sum of electronic and thermal Free Energies -1368.794872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8872 0.0010 -0.3974 3.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4130 -163.1350 -173.0493 -6.8352 24.3891 0.9116

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