GENERAL INFO

Title: 000068996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1220.35981980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5052 -2.8006 -1.4738 5.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2807 -130.4273 -156.0466 -1.8159 2.1870 -26.7440

JOB |

Energies

Energy Value Units
SCF Done: -1220.35990188 Eh
Zero-point correction 0.291272 Eh
Thermal correction to Energy 0.313219 Eh
Thermal correction to Enthalpy 0.314163 Eh
Thermal correction to Gibbs Free Energy 0.239808 Eh
Sum of electronic and zero-point Energies -1220.068629 Eh
Sum of electronic and thermal Energies -1220.046683 Eh
Sum of electronic and thermal Enthalpies -1220.045739 Eh
Sum of electronic and thermal Free Energies -1220.120094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3436 -3.0000 -1.5630 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6567 -133.3880 -153.8232 -2.7132 0.7475 -28.0297

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