GENERAL INFO

Title: 000122839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 18 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: -1903.96895351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7196 6.8614 -1.5192 8.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6431 -234.5182 -220.5853 11.1191 -15.3496 17.8494

JOB |

Energies

Energy Value Units
SCF Done: -1903.96894200 Eh
Zero-point correction 0.410622 Eh
Thermal correction to Energy 0.442847 Eh
Thermal correction to Enthalpy 0.443791 Eh
Thermal correction to Gibbs Free Energy 0.345971 Eh
Sum of electronic and zero-point Energies -1903.558320 Eh
Sum of electronic and thermal Energies -1903.526095 Eh
Sum of electronic and thermal Enthalpies -1903.525151 Eh
Sum of electronic and thermal Free Energies -1903.622971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7961 7.0525 2.7416 8.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5426 -227.7496 -221.1245 -13.7201 -20.2577 -15.9927

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