GENERAL INFO

Title: 000011021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6280
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: -1270.09322469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1255 -2.2544 3.0124 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0365 -177.9312 -155.1008 -27.3712 -18.3781 0.3995

JOB |

Energies

Energy Value Units
SCF Done: -1270.09316703 Eh
Zero-point correction 0.509464 Eh
Thermal correction to Energy 0.535881 Eh
Thermal correction to Enthalpy 0.536825 Eh
Thermal correction to Gibbs Free Energy 0.455024 Eh
Sum of electronic and zero-point Energies -1269.583703 Eh
Sum of electronic and thermal Energies -1269.557286 Eh
Sum of electronic and thermal Enthalpies -1269.556342 Eh
Sum of electronic and thermal Free Energies -1269.638143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0478 1.9255 3.3762 7.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2757 -178.2341 -155.6464 -30.2941 12.8648 -3.7465

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