GENERAL INFO

Title: 000238791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O6
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: -1225.06880850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4084 0.0470 -3.0292 5.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1831 -145.4532 -151.0591 -25.9738 -13.5662 2.9126

JOB |

Energies

Energy Value Units
SCF Done: -1225.06874779 Eh
Zero-point correction 0.375182 Eh
Thermal correction to Energy 0.403221 Eh
Thermal correction to Enthalpy 0.404165 Eh
Thermal correction to Gibbs Free Energy 0.315079 Eh
Sum of electronic and zero-point Energies -1224.693566 Eh
Sum of electronic and thermal Energies -1224.665527 Eh
Sum of electronic and thermal Enthalpies -1224.664583 Eh
Sum of electronic and thermal Free Energies -1224.753669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5322 -1.3156 2.5200 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4273 -148.4959 -152.5423 28.1827 3.7856 1.5775

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