GENERAL INFO

Title: 000100140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1341.72521778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 -4.7170 -0.6753 4.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9422 -166.2773 -171.2853 -11.7892 -5.7180 -7.2431

JOB |

Energies

Energy Value Units
SCF Done: -1341.72527516 Eh
Zero-point correction 0.436807 Eh
Thermal correction to Energy 0.465923 Eh
Thermal correction to Enthalpy 0.466868 Eh
Thermal correction to Gibbs Free Energy 0.375907 Eh
Sum of electronic and zero-point Energies -1341.288468 Eh
Sum of electronic and thermal Energies -1341.259352 Eh
Sum of electronic and thermal Enthalpies -1341.258408 Eh
Sum of electronic and thermal Free Energies -1341.349368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3624 4.7319 -0.5239 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9738 -169.7573 -167.1959 13.0254 2.6288 -7.2946

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