GENERAL INFO

Title: 000128629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 4
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: -1039.15312975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 0.9838 -1.3406 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6778 -137.9359 -125.9937 10.0499 2.9590 0.3734

JOB |

Energies

Energy Value Units
SCF Done: -1039.15315658 Eh
Zero-point correction 0.410059 Eh
Thermal correction to Energy 0.433850 Eh
Thermal correction to Enthalpy 0.434794 Eh
Thermal correction to Gibbs Free Energy 0.353497 Eh
Sum of electronic and zero-point Energies -1038.743097 Eh
Sum of electronic and thermal Energies -1038.719307 Eh
Sum of electronic and thermal Enthalpies -1038.718363 Eh
Sum of electronic and thermal Free Energies -1038.799660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 0.9948 1.3352 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2621 -137.5927 -125.8374 -9.7216 2.7882 -0.6177

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