GENERAL INFO

Title: 000171563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1305.99025528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6858 1.0326 3.9197 9.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8046 -155.0112 -176.4707 -8.1298 13.5373 1.7155

JOB |

Energies

Energy Value Units
SCF Done: -1305.99027887 Eh
Zero-point correction 0.483154 Eh
Thermal correction to Energy 0.510448 Eh
Thermal correction to Enthalpy 0.511393 Eh
Thermal correction to Gibbs Free Energy 0.427028 Eh
Sum of electronic and zero-point Energies -1305.507125 Eh
Sum of electronic and thermal Energies -1305.479830 Eh
Sum of electronic and thermal Enthalpies -1305.478886 Eh
Sum of electronic and thermal Free Energies -1305.563250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6733 1.1846 3.9038 9.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9563 -154.9756 -177.1008 -7.7186 15.0296 0.6132

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