GENERAL INFO

Title: 000009792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 F 1 O 5
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: -1331.19767370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 -2.9358 3.6281 4.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4188 -156.6233 -171.3136 -26.4673 -16.8038 -1.8987

JOB |

Energies

Energy Value Units
SCF Done: -1331.19766371 Eh
Zero-point correction 0.491869 Eh
Thermal correction to Energy 0.520111 Eh
Thermal correction to Enthalpy 0.521055 Eh
Thermal correction to Gibbs Free Energy 0.435612 Eh
Sum of electronic and zero-point Energies -1330.705795 Eh
Sum of electronic and thermal Energies -1330.677553 Eh
Sum of electronic and thermal Enthalpies -1330.676609 Eh
Sum of electronic and thermal Free Energies -1330.762052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1455 2.9169 3.6334 4.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2385 -156.8642 -171.4652 -26.8563 16.9462 2.0566

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