GENERAL INFO

Title: 000122135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1193.99497824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 0.1861 0.2530 2.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3334 -156.5328 -158.1803 16.2639 9.2116 -0.5970

JOB |

Energies

Energy Value Units
SCF Done: -1193.99484723 Eh
Zero-point correction 0.499678 Eh
Thermal correction to Energy 0.524058 Eh
Thermal correction to Enthalpy 0.525002 Eh
Thermal correction to Gibbs Free Energy 0.447342 Eh
Sum of electronic and zero-point Energies -1193.495170 Eh
Sum of electronic and thermal Energies -1193.470789 Eh
Sum of electronic and thermal Enthalpies -1193.469845 Eh
Sum of electronic and thermal Free Energies -1193.547505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5877 0.0848 -0.3220 2.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5389 -155.8349 -158.7068 -13.6742 12.4669 0.2021

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