GENERAL INFO

Title: 000250555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O6
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: -1377.33210445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -1.2823 -2.6835 3.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0786 -166.7507 -166.2645 15.0506 8.1333 -8.8357

JOB |

Energies

Energy Value Units
SCF Done: -1377.33209479 Eh
Zero-point correction 0.404566 Eh
Thermal correction to Energy 0.431796 Eh
Thermal correction to Enthalpy 0.432740 Eh
Thermal correction to Gibbs Free Energy 0.341517 Eh
Sum of electronic and zero-point Energies -1376.927529 Eh
Sum of electronic and thermal Energies -1376.900299 Eh
Sum of electronic and thermal Enthalpies -1376.899355 Eh
Sum of electronic and thermal Free Energies -1376.990578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7735 -1.6268 2.5119 3.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9026 -165.0033 -165.4329 -16.4646 7.1854 8.5696

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