GENERAL INFO

Title: 000196955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -1408.64812958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2032 0.4313 1.5315 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2836 -152.9844 -157.0306 -3.0108 8.4361 4.4757

JOB |

Energies

Energy Value Units
SCF Done: -1408.64810758 Eh
Zero-point correction 0.307015 Eh
Thermal correction to Energy 0.329220 Eh
Thermal correction to Enthalpy 0.330164 Eh
Thermal correction to Gibbs Free Energy 0.257026 Eh
Sum of electronic and zero-point Energies -1408.341093 Eh
Sum of electronic and thermal Energies -1408.318888 Eh
Sum of electronic and thermal Enthalpies -1408.317944 Eh
Sum of electronic and thermal Free Energies -1408.391081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 1.3130 0.9129 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9711 -158.7682 -150.5109 -7.0081 1.2091 2.4764

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