GENERAL INFO

Title: 000261132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H20O8
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: -1830.87982913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5695 -1.6072 3.2348 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2956 -209.8605 -220.8635 -5.3584 -12.3937 -12.2780

JOB |

Energies

Energy Value Units
SCF Done: -1830.87977708 Eh
Zero-point correction 0.433259 Eh
Thermal correction to Energy 0.467307 Eh
Thermal correction to Enthalpy 0.468251 Eh
Thermal correction to Gibbs Free Energy 0.362058 Eh
Sum of electronic and zero-point Energies -1830.446518 Eh
Sum of electronic and thermal Energies -1830.412471 Eh
Sum of electronic and thermal Enthalpies -1830.411526 Eh
Sum of electronic and thermal Free Energies -1830.517719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 1.4567 3.2205 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5559 -210.1299 -220.8377 -0.0863 10.6059 13.6217

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