GENERAL INFO

Title: 000094037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1118.88620848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -2.8562 -1.9853 3.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8741 -152.5914 -155.8244 -7.2304 -8.6486 -7.2283

JOB |

Energies

Energy Value Units
SCF Done: -1118.88616216 Eh
Zero-point correction 0.488832 Eh
Thermal correction to Energy 0.517055 Eh
Thermal correction to Enthalpy 0.518000 Eh
Thermal correction to Gibbs Free Energy 0.422872 Eh
Sum of electronic and zero-point Energies -1118.397330 Eh
Sum of electronic and thermal Energies -1118.369107 Eh
Sum of electronic and thermal Enthalpies -1118.368163 Eh
Sum of electronic and thermal Free Energies -1118.463290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5667 -0.0868 0.6972 3.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1057 -139.6382 -151.0421 -3.1020 -8.2655 -0.5623

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