GENERAL INFO

Title: 000196432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118087
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: -1230.99636984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 -3.9446 0.3519 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0509 -171.7098 -164.5884 -12.6240 -14.8232 -8.1436

JOB |

Energies

Energy Value Units
SCF Done: -1230.99645414 Eh
Zero-point correction 0.487806 Eh
Thermal correction to Energy 0.516426 Eh
Thermal correction to Enthalpy 0.517370 Eh
Thermal correction to Gibbs Free Energy 0.426270 Eh
Sum of electronic and zero-point Energies -1230.508648 Eh
Sum of electronic and thermal Energies -1230.480028 Eh
Sum of electronic and thermal Enthalpies -1230.479084 Eh
Sum of electronic and thermal Free Energies -1230.570184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 3.8759 0.6325 4.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6918 -167.9676 -168.3879 8.8525 17.0283 -9.5070

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