GENERAL INFO

Title: 000128155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66241
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: -1219.12372735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4779 -2.0468 -1.3101 3.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5912 -120.6633 -153.2059 14.2462 -6.9806 -8.7611

JOB |

Energies

Energy Value Units
SCF Done: -1219.12371520 Eh
Zero-point correction 0.270623 Eh
Thermal correction to Energy 0.289956 Eh
Thermal correction to Enthalpy 0.290900 Eh
Thermal correction to Gibbs Free Energy 0.224478 Eh
Sum of electronic and zero-point Energies -1218.853092 Eh
Sum of electronic and thermal Energies -1218.833759 Eh
Sum of electronic and thermal Enthalpies -1218.832815 Eh
Sum of electronic and thermal Free Energies -1218.899237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4796 2.0206 -1.3474 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5497 -120.3026 -153.5280 14.5394 6.8146 8.1549

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