GENERAL INFO

Title: 000107985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1226.20642772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7631 -0.3428 2.6099 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8253 -144.9114 -162.1273 -12.4429 13.1246 7.9191

JOB |

Energies

Energy Value Units
SCF Done: -1226.20650842 Eh
Zero-point correction 0.404140 Eh
Thermal correction to Energy 0.427458 Eh
Thermal correction to Enthalpy 0.428402 Eh
Thermal correction to Gibbs Free Energy 0.353814 Eh
Sum of electronic and zero-point Energies -1225.802369 Eh
Sum of electronic and thermal Energies -1225.779050 Eh
Sum of electronic and thermal Enthalpies -1225.778106 Eh
Sum of electronic and thermal Free Energies -1225.852695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7833 0.7481 -2.4862 5.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6656 -141.7492 -165.2246 4.9200 17.1088 1.6527

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