GENERAL INFO

Title: 000122659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 8
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: -1531.23187878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7057 -4.7140 -2.2081 6.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7433 -182.5108 -180.2699 -22.9230 -23.4600 -6.4497

JOB |

Energies

Energy Value Units
SCF Done: -1531.23183571 Eh
Zero-point correction 0.470334 Eh
Thermal correction to Energy 0.504336 Eh
Thermal correction to Enthalpy 0.505281 Eh
Thermal correction to Gibbs Free Energy 0.403104 Eh
Sum of electronic and zero-point Energies -1530.761501 Eh
Sum of electronic and thermal Energies -1530.727499 Eh
Sum of electronic and thermal Enthalpies -1530.726555 Eh
Sum of electronic and thermal Free Energies -1530.828732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2270 5.8322 -1.3638 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5589 -171.7261 -180.9294 -20.5275 21.7929 1.8449

Report data Creative Commons License
This HTML file Creative Commons License