GENERAL INFO

Title: 000065664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 8
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: -1340.89889431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 -4.1185 -0.6866 4.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3340 -162.0790 -162.3445 -3.5289 7.2628 -6.9501

JOB |

Energies

Energy Value Units
SCF Done: -1340.89872825 Eh
Zero-point correction 0.451397 Eh
Thermal correction to Energy 0.477928 Eh
Thermal correction to Enthalpy 0.478872 Eh
Thermal correction to Gibbs Free Energy 0.392799 Eh
Sum of electronic and zero-point Energies -1340.447331 Eh
Sum of electronic and thermal Energies -1340.420800 Eh
Sum of electronic and thermal Enthalpies -1340.419856 Eh
Sum of electronic and thermal Free Energies -1340.505929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 4.1524 0.0506 4.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7429 -164.2519 -160.7100 -2.8599 -6.8622 6.8040

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