GENERAL INFO

Title: 000222035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130283
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: -1225.04437714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 0.0093 1.1086 1.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5875 -145.2105 -144.4945 -5.0878 8.9419 4.3919

JOB |

Energies

Energy Value Units
SCF Done: -1225.04437555 Eh
Zero-point correction 0.379127 Eh
Thermal correction to Energy 0.404518 Eh
Thermal correction to Enthalpy 0.405462 Eh
Thermal correction to Gibbs Free Energy 0.323992 Eh
Sum of electronic and zero-point Energies -1224.665248 Eh
Sum of electronic and thermal Energies -1224.639857 Eh
Sum of electronic and thermal Enthalpies -1224.638913 Eh
Sum of electronic and thermal Free Energies -1224.720383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4175 -0.0105 1.0943 1.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7956 -145.4645 -143.8563 -5.1606 -8.6842 -4.5351

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