GENERAL INFO

Title: 000299674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O9
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: -1603.91857357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6836 -6.2596 -1.0359 6.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4986 -215.3065 -183.8208 -6.6798 1.9138 -11.6429

JOB |

Energies

Energy Value Units
SCF Done: -1603.91858790 Eh
Zero-point correction 0.437115 Eh
Thermal correction to Energy 0.468904 Eh
Thermal correction to Enthalpy 0.469848 Eh
Thermal correction to Gibbs Free Energy 0.372415 Eh
Sum of electronic and zero-point Energies -1603.481473 Eh
Sum of electronic and thermal Energies -1603.449684 Eh
Sum of electronic and thermal Enthalpies -1603.448740 Eh
Sum of electronic and thermal Free Energies -1603.546173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1546 5.7619 2.7355 6.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8349 -207.4101 -192.2972 0.2477 -3.9733 -18.2644

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