GENERAL INFO

Title: 000009563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 O 6
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: -1443.21850773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4487 2.6081 4.3526 9.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7231 -157.9162 -186.6443 9.7978 20.2610 4.1397

JOB |

Energies

Energy Value Units
SCF Done: -1443.21822636 Eh
Zero-point correction 0.479392 Eh
Thermal correction to Energy 0.508653 Eh
Thermal correction to Enthalpy 0.509597 Eh
Thermal correction to Gibbs Free Energy 0.421079 Eh
Sum of electronic and zero-point Energies -1442.738834 Eh
Sum of electronic and thermal Energies -1442.709573 Eh
Sum of electronic and thermal Enthalpies -1442.708629 Eh
Sum of electronic and thermal Free Energies -1442.797148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6039 3.2706 3.5672 9.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3249 -156.4276 -187.1825 12.5425 17.8512 -2.9372

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