GENERAL INFO

Title: 000160521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102066
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: -1226.27198642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 2.0726 -0.4730 2.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1637 -130.7652 -150.9332 -9.4969 -21.9451 4.2383

JOB |

Energies

Energy Value Units
SCF Done: -1226.27195387 Eh
Zero-point correction 0.402385 Eh
Thermal correction to Energy 0.428765 Eh
Thermal correction to Enthalpy 0.429709 Eh
Thermal correction to Gibbs Free Energy 0.345297 Eh
Sum of electronic and zero-point Energies -1225.869569 Eh
Sum of electronic and thermal Energies -1225.843189 Eh
Sum of electronic and thermal Enthalpies -1225.842245 Eh
Sum of electronic and thermal Free Energies -1225.926657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 2.0777 0.5196 2.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9135 -130.2451 -152.6811 9.9663 -20.8439 -4.1277

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