GENERAL INFO

Title: 000208841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1294.10244939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7384 -1.4797 -1.9295 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7379 -160.0604 -169.8521 8.5936 -22.2967 0.8401

JOB |

Energies

Energy Value Units
SCF Done: -1294.10240844 Eh
Zero-point correction 0.493949 Eh
Thermal correction to Energy 0.521344 Eh
Thermal correction to Enthalpy 0.522288 Eh
Thermal correction to Gibbs Free Energy 0.439133 Eh
Sum of electronic and zero-point Energies -1293.608460 Eh
Sum of electronic and thermal Energies -1293.581065 Eh
Sum of electronic and thermal Enthalpies -1293.580120 Eh
Sum of electronic and thermal Free Energies -1293.663276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 1.5033 2.0010 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6374 -159.9120 -170.8501 -8.0666 23.8498 0.8767

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