GENERAL INFO

Title: 000114895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 6
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: -1219.07142379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 3.8313 -2.6400 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7759 -138.4220 -145.1873 -24.1134 4.2090 -1.1694

JOB |

Energies

Energy Value Units
SCF Done: -1219.07141613 Eh
Zero-point correction 0.270874 Eh
Thermal correction to Energy 0.289980 Eh
Thermal correction to Enthalpy 0.290924 Eh
Thermal correction to Gibbs Free Energy 0.224046 Eh
Sum of electronic and zero-point Energies -1218.800542 Eh
Sum of electronic and thermal Energies -1218.781436 Eh
Sum of electronic and thermal Enthalpies -1218.780492 Eh
Sum of electronic and thermal Free Energies -1218.847370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9371 3.8447 2.6374 4.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0766 -138.1375 -145.2447 23.9018 3.6446 1.3424

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