GENERAL INFO

Title: 000084298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 11
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: -1524.68174090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 2.6820 1.5180 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1045 -201.2436 -164.5212 13.8557 17.0202 9.6142

JOB |

Energies

Energy Value Units
SCF Done: -1524.68165596 Eh
Zero-point correction 0.389992 Eh
Thermal correction to Energy 0.418184 Eh
Thermal correction to Enthalpy 0.419129 Eh
Thermal correction to Gibbs Free Energy 0.327756 Eh
Sum of electronic and zero-point Energies -1524.291664 Eh
Sum of electronic and thermal Energies -1524.263472 Eh
Sum of electronic and thermal Enthalpies -1524.262527 Eh
Sum of electronic and thermal Free Energies -1524.353900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5274 2.9934 -1.5811 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5635 -203.9426 -163.9779 -12.9201 18.2555 -7.1433

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