GENERAL INFO

Title: 000183340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113400
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: -1039.15929633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8951 5.9107 -1.9643 6.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3771 -148.1396 -141.7709 22.2481 4.7990 4.7476

JOB |

Energies

Energy Value Units
SCF Done: -1039.15930685 Eh
Zero-point correction 0.411386 Eh
Thermal correction to Energy 0.434445 Eh
Thermal correction to Enthalpy 0.435390 Eh
Thermal correction to Gibbs Free Energy 0.359249 Eh
Sum of electronic and zero-point Energies -1038.747921 Eh
Sum of electronic and thermal Energies -1038.724861 Eh
Sum of electronic and thermal Enthalpies -1038.723917 Eh
Sum of electronic and thermal Free Energies -1038.800058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4287 6.1196 1.7034 6.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2156 -152.1593 -141.8003 -21.9666 5.4926 -4.0666

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