GENERAL INFO

Title: 000087524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1195.21532097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2792 -1.9905 -0.9463 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0153 -156.9116 -164.2112 -0.4671 6.1670 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1195.21518366 Eh
Zero-point correction 0.514195 Eh
Thermal correction to Energy 0.544218 Eh
Thermal correction to Enthalpy 0.545162 Eh
Thermal correction to Gibbs Free Energy 0.449403 Eh
Sum of electronic and zero-point Energies -1194.700988 Eh
Sum of electronic and thermal Energies -1194.670965 Eh
Sum of electronic and thermal Enthalpies -1194.670021 Eh
Sum of electronic and thermal Free Energies -1194.765781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3008 2.1515 0.2084 4.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7961 -157.7563 -162.2838 -1.0900 -5.8076 -2.7074

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