GENERAL INFO

Title: 000163078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1339.69322818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 1.5380 -0.9753 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5628 -154.0759 -172.2379 11.4408 -7.5141 4.2024

JOB |

Energies

Energy Value Units
SCF Done: -1339.69318662 Eh
Zero-point correction 0.426274 Eh
Thermal correction to Energy 0.453947 Eh
Thermal correction to Enthalpy 0.454891 Eh
Thermal correction to Gibbs Free Energy 0.367275 Eh
Sum of electronic and zero-point Energies -1339.266913 Eh
Sum of electronic and thermal Energies -1339.239240 Eh
Sum of electronic and thermal Enthalpies -1339.238296 Eh
Sum of electronic and thermal Free Energies -1339.325912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5221 0.9873 1.5398 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4642 -153.2026 -173.3059 -8.0325 -10.3902 3.5157

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