GENERAL INFO

Title: 000002289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 O 7
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: -1604.69985525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 -6.4434 -0.4939 6.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3493 -178.6947 -188.9420 9.8286 13.4472 3.9817

JOB |

Energies

Energy Value Units
SCF Done: -1604.69980746 Eh
Zero-point correction 0.431240 Eh
Thermal correction to Energy 0.461195 Eh
Thermal correction to Enthalpy 0.462139 Eh
Thermal correction to Gibbs Free Energy 0.370425 Eh
Sum of electronic and zero-point Energies -1604.268567 Eh
Sum of electronic and thermal Energies -1604.238613 Eh
Sum of electronic and thermal Enthalpies -1604.237668 Eh
Sum of electronic and thermal Free Energies -1604.329383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9543 6.4863 -0.7189 6.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1645 -180.3662 -188.7639 10.3372 -14.0227 -3.5417

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