GENERAL INFO

Title: 000190592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1229.85119527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3371 -0.8895 2.0598 3.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9674 -157.3396 -161.2246 3.0547 -21.0761 14.2351

JOB |

Energies

Energy Value Units
SCF Done: -1229.85119169 Eh
Zero-point correction 0.469034 Eh
Thermal correction to Energy 0.496218 Eh
Thermal correction to Enthalpy 0.497162 Eh
Thermal correction to Gibbs Free Energy 0.412798 Eh
Sum of electronic and zero-point Energies -1229.382158 Eh
Sum of electronic and thermal Energies -1229.354974 Eh
Sum of electronic and thermal Enthalpies -1229.354029 Eh
Sum of electronic and thermal Free Energies -1229.438394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4092 0.7112 2.0460 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9868 -156.8534 -160.9097 2.8878 22.1773 -12.5579

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