GENERAL INFO

Title: 000073496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 6
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: -1189.39153518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2795 -3.7239 2.5844 4.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3739 -188.7985 -141.7363 -8.4574 -9.6990 -20.0116

JOB |

Energies

Energy Value Units
SCF Done: -1189.39150496 Eh
Zero-point correction 0.417960 Eh
Thermal correction to Energy 0.444121 Eh
Thermal correction to Enthalpy 0.445065 Eh
Thermal correction to Gibbs Free Energy 0.361210 Eh
Sum of electronic and zero-point Energies -1188.973545 Eh
Sum of electronic and thermal Energies -1188.947384 Eh
Sum of electronic and thermal Enthalpies -1188.946440 Eh
Sum of electronic and thermal Free Energies -1189.030295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 -2.9860 3.4880 4.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9483 -195.5963 -135.0516 -12.0557 -6.7401 -5.1015

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