GENERAL INFO

Title: 000225720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O8
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: -1528.82539947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 9.9097 2.4223 10.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4393 -201.8203 -180.7406 3.9905 -2.2395 -6.9458

JOB |

Energies

Energy Value Units
SCF Done: -1528.82529480 Eh
Zero-point correction 0.431389 Eh
Thermal correction to Energy 0.462946 Eh
Thermal correction to Enthalpy 0.463890 Eh
Thermal correction to Gibbs Free Energy 0.363971 Eh
Sum of electronic and zero-point Energies -1528.393906 Eh
Sum of electronic and thermal Energies -1528.362349 Eh
Sum of electronic and thermal Enthalpies -1528.361405 Eh
Sum of electronic and thermal Free Energies -1528.461323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 -9.7445 -2.8831 10.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4033 -197.7934 -181.5898 -8.3663 0.1917 -8.2961

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