GENERAL INFO

Title: 000092826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59923
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: -1903.96989537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.4415 0.0010 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0107 -215.0951 -208.0803 -0.0008 19.8467 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1903.96986302 Eh
Zero-point correction 0.410746 Eh
Thermal correction to Energy 0.442913 Eh
Thermal correction to Enthalpy 0.443857 Eh
Thermal correction to Gibbs Free Energy 0.346341 Eh
Sum of electronic and zero-point Energies -1903.559117 Eh
Sum of electronic and thermal Energies -1903.526950 Eh
Sum of electronic and thermal Enthalpies -1903.526006 Eh
Sum of electronic and thermal Free Energies -1903.623522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4414 -0.0010 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7949 -215.0740 -207.2968 0.0014 19.1895 0.0023

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