GENERAL INFO

Title: 000194043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115645
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: -1231.04953217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9654 0.4927 1.4188 5.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4146 -157.5905 -173.4710 -5.0032 9.4250 -13.1485

JOB |

Energies

Energy Value Units
SCF Done: -1231.04946920 Eh
Zero-point correction 0.488180 Eh
Thermal correction to Energy 0.517386 Eh
Thermal correction to Enthalpy 0.518330 Eh
Thermal correction to Gibbs Free Energy 0.423849 Eh
Sum of electronic and zero-point Energies -1230.561289 Eh
Sum of electronic and thermal Energies -1230.532083 Eh
Sum of electronic and thermal Enthalpies -1230.531139 Eh
Sum of electronic and thermal Free Energies -1230.625621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8664 0.2475 -1.7812 5.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4020 -168.0723 -159.5775 2.8883 10.5802 16.8170

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