GENERAL INFO

Title: 000168846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1231.03565200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2285 1.8093 2.0471 4.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1963 -167.9085 -145.5543 8.2870 -8.7270 -4.0474

JOB |

Energies

Energy Value Units
SCF Done: -1231.03536170 Eh
Zero-point correction 0.493645 Eh
Thermal correction to Energy 0.519035 Eh
Thermal correction to Enthalpy 0.519979 Eh
Thermal correction to Gibbs Free Energy 0.443139 Eh
Sum of electronic and zero-point Energies -1230.541717 Eh
Sum of electronic and thermal Energies -1230.516327 Eh
Sum of electronic and thermal Enthalpies -1230.515383 Eh
Sum of electronic and thermal Free Energies -1230.592223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3452 -1.9328 1.7209 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1805 -169.0720 -144.3007 6.9115 9.0692 1.3145

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