GENERAL INFO

Title: 000234817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137915
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: -1225.07693739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4458 -5.4444 -1.1829 5.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8308 -130.4924 -161.3412 4.0069 14.7124 -1.3958

JOB |

Energies

Energy Value Units
SCF Done: -1225.07684407 Eh
Zero-point correction 0.382759 Eh
Thermal correction to Energy 0.406724 Eh
Thermal correction to Enthalpy 0.407668 Eh
Thermal correction to Gibbs Free Energy 0.326060 Eh
Sum of electronic and zero-point Energies -1224.694085 Eh
Sum of electronic and thermal Energies -1224.670120 Eh
Sum of electronic and thermal Enthalpies -1224.669176 Eh
Sum of electronic and thermal Free Energies -1224.750784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 5.5063 0.6572 5.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1921 -131.1483 -159.8956 -4.0600 -14.1102 -3.3346

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