GENERAL INFO

Title: 000198333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 9
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: -1414.82316925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4187 2.7040 -0.1814 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8811 -178.6456 -166.5759 -12.9010 14.5580 -3.7562

JOB |

Energies

Energy Value Units
SCF Done: -1414.82296672 Eh
Zero-point correction 0.429175 Eh
Thermal correction to Energy 0.457332 Eh
Thermal correction to Enthalpy 0.458276 Eh
Thermal correction to Gibbs Free Energy 0.371904 Eh
Sum of electronic and zero-point Energies -1414.393792 Eh
Sum of electronic and thermal Energies -1414.365635 Eh
Sum of electronic and thermal Enthalpies -1414.364691 Eh
Sum of electronic and thermal Free Energies -1414.451062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5165 -2.0793 0.9452 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1560 -177.0329 -171.5397 -13.2518 -7.4039 5.2209

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