GENERAL INFO

Title: 000147535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7
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: -1295.41824505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3163 3.6870 0.3555 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5010 -167.1188 -153.3718 -6.4674 5.4645 8.8636

JOB |

Energies

Energy Value Units
SCF Done: -1295.41825504 Eh
Zero-point correction 0.295944 Eh
Thermal correction to Energy 0.317942 Eh
Thermal correction to Enthalpy 0.318886 Eh
Thermal correction to Gibbs Free Energy 0.245327 Eh
Sum of electronic and zero-point Energies -1295.122311 Eh
Sum of electronic and thermal Energies -1295.100313 Eh
Sum of electronic and thermal Enthalpies -1295.099369 Eh
Sum of electronic and thermal Free Energies -1295.172928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2960 3.7159 0.2936 5.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4533 -167.4166 -153.7057 -6.8629 5.4723 9.0232

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