GENERAL INFO

Title: 000099586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 O 12
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: -2054.15902908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -9.3967 -0.0578 9.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8769 -252.5867 -245.5810 -0.1052 26.6813 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -2054.15902859 Eh
Zero-point correction 0.413498 Eh
Thermal correction to Energy 0.450175 Eh
Thermal correction to Enthalpy 0.451119 Eh
Thermal correction to Gibbs Free Energy 0.341717 Eh
Sum of electronic and zero-point Energies -2053.745530 Eh
Sum of electronic and thermal Energies -2053.708853 Eh
Sum of electronic and thermal Enthalpies -2053.707909 Eh
Sum of electronic and thermal Free Energies -2053.817312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 9.3969 0.0073 9.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6540 -251.0337 -245.8029 0.0094 -26.2783 0.0328

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