GENERAL INFO

Title: 000171174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108130
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: -1231.05162948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4378 -3.2364 -3.1220 7.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6407 -166.7700 -164.8529 1.4756 -5.4823 0.2415

JOB |

Energies

Energy Value Units
SCF Done: -1231.05150849 Eh
Zero-point correction 0.493875 Eh
Thermal correction to Energy 0.520069 Eh
Thermal correction to Enthalpy 0.521013 Eh
Thermal correction to Gibbs Free Energy 0.442392 Eh
Sum of electronic and zero-point Energies -1230.557633 Eh
Sum of electronic and thermal Energies -1230.531440 Eh
Sum of electronic and thermal Enthalpies -1230.530496 Eh
Sum of electronic and thermal Free Energies -1230.609116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4173 3.0853 -3.3117 7.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3088 -166.7749 -165.1444 1.9163 5.4747 -0.0113

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