GENERAL INFO

Title: 000290092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O9
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: -1414.84808325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6944 -0.1116 0.2517 6.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6408 -133.5214 -157.2340 9.2524 -3.7324 0.8416

JOB |

Energies

Energy Value Units
SCF Done: -1414.84806502 Eh
Zero-point correction 0.426460 Eh
Thermal correction to Energy 0.458150 Eh
Thermal correction to Enthalpy 0.459095 Eh
Thermal correction to Gibbs Free Energy 0.359656 Eh
Sum of electronic and zero-point Energies -1414.421605 Eh
Sum of electronic and thermal Energies -1414.389915 Eh
Sum of electronic and thermal Enthalpies -1414.388970 Eh
Sum of electronic and thermal Free Energies -1414.488409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6842 0.2909 0.3726 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4444 -134.2044 -157.0861 9.9139 2.8855 -2.7174

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