GENERAL INFO

Title: 000127022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1340.41349473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -1.4554 -1.7864 2.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9389 -172.2430 -173.0097 -5.8707 -10.6594 -9.8259

JOB |

Energies

Energy Value Units
SCF Done: -1340.41347228 Eh
Zero-point correction 0.417843 Eh
Thermal correction to Energy 0.446286 Eh
Thermal correction to Enthalpy 0.447230 Eh
Thermal correction to Gibbs Free Energy 0.355934 Eh
Sum of electronic and zero-point Energies -1339.995629 Eh
Sum of electronic and thermal Energies -1339.967186 Eh
Sum of electronic and thermal Enthalpies -1339.966242 Eh
Sum of electronic and thermal Free Energies -1340.057538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 1.5116 1.7397 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5595 -173.6433 -172.1570 3.3427 10.2417 -10.6082

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