GENERAL INFO

Title: 000122853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1270.09639207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0479 0.6500 -1.9576 7.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4671 -155.0851 -177.6464 4.2113 -12.7759 3.4151

JOB |

Energies

Energy Value Units
SCF Done: -1270.09584664 Eh
Zero-point correction 0.505408 Eh
Thermal correction to Energy 0.533594 Eh
Thermal correction to Enthalpy 0.534538 Eh
Thermal correction to Gibbs Free Energy 0.449216 Eh
Sum of electronic and zero-point Energies -1269.590439 Eh
Sum of electronic and thermal Energies -1269.562253 Eh
Sum of electronic and thermal Enthalpies -1269.561309 Eh
Sum of electronic and thermal Free Energies -1269.646630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0621 0.8705 -1.8073 7.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5826 -156.5632 -176.3589 5.9864 -12.1704 6.4953

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