GENERAL INFO

Title: 000065783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 10
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: -1676.71240621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1290 -5.8311 4.2875 7.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7996 -217.5829 -191.8834 7.6023 -2.0192 -7.9090

JOB |

Energies

Energy Value Units
SCF Done: -1676.71241717 Eh
Zero-point correction 0.396789 Eh
Thermal correction to Energy 0.427487 Eh
Thermal correction to Enthalpy 0.428431 Eh
Thermal correction to Gibbs Free Energy 0.332187 Eh
Sum of electronic and zero-point Energies -1676.315628 Eh
Sum of electronic and thermal Energies -1676.284931 Eh
Sum of electronic and thermal Enthalpies -1676.283986 Eh
Sum of electronic and thermal Free Energies -1676.380230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 6.2659 -3.6311 7.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9546 -214.9847 -194.2468 -9.7897 -0.4286 -10.0805

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