GENERAL INFO

Title: 000162664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 6
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: -1269.16586680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0838 -2.0339 -1.4041 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7110 -162.6742 -167.4991 -8.8604 -3.7789 0.4894

JOB |

Energies

Energy Value Units
SCF Done: -1269.16586273 Eh
Zero-point correction 0.501789 Eh
Thermal correction to Energy 0.527949 Eh
Thermal correction to Enthalpy 0.528893 Eh
Thermal correction to Gibbs Free Energy 0.448387 Eh
Sum of electronic and zero-point Energies -1268.664074 Eh
Sum of electronic and thermal Energies -1268.637914 Eh
Sum of electronic and thermal Enthalpies -1268.636970 Eh
Sum of electronic and thermal Free Energies -1268.717475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0789 2.0463 -1.3966 3.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9126 -162.7316 -167.5441 -9.0140 3.8186 -0.4015

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