GENERAL INFO

Title: 000129921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1303.48993038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6344 -0.1811 -1.2676 1.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3211 -157.9281 -164.9523 -10.5706 -0.1785 3.6757

JOB |

Energies

Energy Value Units
SCF Done: -1303.48993420 Eh
Zero-point correction 0.430091 Eh
Thermal correction to Energy 0.461020 Eh
Thermal correction to Enthalpy 0.461965 Eh
Thermal correction to Gibbs Free Energy 0.364518 Eh
Sum of electronic and zero-point Energies -1303.059843 Eh
Sum of electronic and thermal Energies -1303.028914 Eh
Sum of electronic and thermal Enthalpies -1303.027970 Eh
Sum of electronic and thermal Free Energies -1303.125416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6245 0.1650 -1.2747 1.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2741 -158.0598 -165.0826 -10.4934 -0.0766 -3.6934

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