GENERAL INFO

Title: 000073071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45200
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: -1903.95509611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.5564 -0.0001 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9354 -202.4303 -203.6156 0.0000 19.1642 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1903.95509734 Eh
Zero-point correction 0.407191 Eh
Thermal correction to Energy 0.440879 Eh
Thermal correction to Enthalpy 0.441824 Eh
Thermal correction to Gibbs Free Energy 0.340712 Eh
Sum of electronic and zero-point Energies -1903.547906 Eh
Sum of electronic and thermal Energies -1903.514218 Eh
Sum of electronic and thermal Enthalpies -1903.513274 Eh
Sum of electronic and thermal Free Energies -1903.614386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.5564 0.0001 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7737 -202.4296 -203.7774 0.0003 19.4329 -0.0001

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