GENERAL INFO

Title: 000005834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1344.04591597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2016 -1.3195 -1.7857 4.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4477 -161.1266 -175.1200 -25.8384 -10.8884 -9.6673

JOB |

Energies

Energy Value Units
SCF Done: -1344.04594953 Eh
Zero-point correction 0.487254 Eh
Thermal correction to Energy 0.515726 Eh
Thermal correction to Enthalpy 0.516670 Eh
Thermal correction to Gibbs Free Energy 0.428572 Eh
Sum of electronic and zero-point Energies -1343.558695 Eh
Sum of electronic and thermal Energies -1343.530224 Eh
Sum of electronic and thermal Enthalpies -1343.529280 Eh
Sum of electronic and thermal Free Energies -1343.617378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1924 0.9948 2.0063 4.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8635 -158.0987 -177.9829 23.1564 15.5687 -7.4614

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