GENERAL INFO

Title: 000073572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1674.42007702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4527 2.5653 -0.7642 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7763 -185.1651 -194.9828 8.7969 1.5690 -6.7205

JOB |

Energies

Energy Value Units
SCF Done: -1674.42004321 Eh
Zero-point correction 0.352784 Eh
Thermal correction to Energy 0.380954 Eh
Thermal correction to Enthalpy 0.381898 Eh
Thermal correction to Gibbs Free Energy 0.294201 Eh
Sum of electronic and zero-point Energies -1674.067259 Eh
Sum of electronic and thermal Energies -1674.039090 Eh
Sum of electronic and thermal Enthalpies -1674.038145 Eh
Sum of electronic and thermal Free Energies -1674.125842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4898 -2.4674 -0.8633 5.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6259 -185.7010 -194.2610 9.6732 -1.1908 7.2712

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