GENERAL INFO

Title: 000253093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158569
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: -1369.29576828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1602 1.5139 2.0002 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8180 -164.3798 -171.3446 20.8196 12.8488 -4.3670

JOB |

Energies

Energy Value Units
SCF Done: -1369.29580203 Eh
Zero-point correction 0.498834 Eh
Thermal correction to Energy 0.527351 Eh
Thermal correction to Enthalpy 0.528295 Eh
Thermal correction to Gibbs Free Energy 0.441085 Eh
Sum of electronic and zero-point Energies -1368.796968 Eh
Sum of electronic and thermal Energies -1368.768451 Eh
Sum of electronic and thermal Enthalpies -1368.767507 Eh
Sum of electronic and thermal Free Energies -1368.854717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1798 0.9396 2.2999 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0594 -161.6146 -173.1852 15.3884 17.5704 -1.9985

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