GENERAL INFO

Title: 000289506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6
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: -1226.32059820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7610 -0.1287 1.5932 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0356 -134.6062 -169.5528 14.1057 -10.5763 -9.8114

JOB |

Energies

Energy Value Units
SCF Done: -1226.32055263 Eh
Zero-point correction 0.403032 Eh
Thermal correction to Energy 0.429104 Eh
Thermal correction to Enthalpy 0.430048 Eh
Thermal correction to Gibbs Free Energy 0.347011 Eh
Sum of electronic and zero-point Energies -1225.917521 Eh
Sum of electronic and thermal Energies -1225.891449 Eh
Sum of electronic and thermal Enthalpies -1225.890504 Eh
Sum of electronic and thermal Free Energies -1225.973541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 -0.1061 -1.6056 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7615 -132.9538 -170.2873 -14.2991 -9.4227 9.0655

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