GENERAL INFO

Title: 000188013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1678.74114738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3255 2.2957 0.3583 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9427 -158.8197 -232.7142 9.5270 -9.9689 10.2634

JOB |

Energies

Energy Value Units
SCF Done: -1678.74114872 Eh
Zero-point correction 0.409045 Eh
Thermal correction to Energy 0.441212 Eh
Thermal correction to Enthalpy 0.442156 Eh
Thermal correction to Gibbs Free Energy 0.341895 Eh
Sum of electronic and zero-point Energies -1678.332104 Eh
Sum of electronic and thermal Energies -1678.299937 Eh
Sum of electronic and thermal Enthalpies -1678.298993 Eh
Sum of electronic and thermal Free Energies -1678.399254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 -2.2899 0.3567 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7390 -159.1990 -233.0516 8.9370 8.8249 -10.4278

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