GENERAL INFO

Title: 000104429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83169
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: -1792.85685670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2295 -9.3372 -0.3576 14.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3751 -247.3556 -212.0857 -11.2537 3.6572 -0.6901

JOB |

Energies

Energy Value Units
SCF Done: -1792.85679822 Eh
Zero-point correction 0.428771 Eh
Thermal correction to Energy 0.460978 Eh
Thermal correction to Enthalpy 0.461922 Eh
Thermal correction to Gibbs Free Energy 0.363088 Eh
Sum of electronic and zero-point Energies -1792.428028 Eh
Sum of electronic and thermal Energies -1792.395820 Eh
Sum of electronic and thermal Enthalpies -1792.394876 Eh
Sum of electronic and thermal Free Energies -1792.493710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8579 6.9326 -0.0828 14.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.5835 -244.3435 -212.3075 1.9327 -6.8666 -0.1127

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