GENERAL INFO

Title: 000104136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 20 O 8
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: -1792.84699085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 2.4746 0.0114 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.7154 -216.4100 -213.2298 0.6297 -23.1106 0.0927

JOB |

Energies

Energy Value Units
SCF Done: -1792.84701930 Eh
Zero-point correction 0.427980 Eh
Thermal correction to Energy 0.460581 Eh
Thermal correction to Enthalpy 0.461525 Eh
Thermal correction to Gibbs Free Energy 0.358086 Eh
Sum of electronic and zero-point Energies -1792.419040 Eh
Sum of electronic and thermal Energies -1792.386439 Eh
Sum of electronic and thermal Enthalpies -1792.385494 Eh
Sum of electronic and thermal Free Energies -1792.488933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 2.4746 0.0130 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5906 -216.4935 -214.3564 -0.0559 -27.6470 0.0141

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