GENERAL INFO

Title: 000103921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1040.38669266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1536 1.8155 1.0805 3.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7857 -124.9306 -139.1615 13.1680 9.4533 -2.7099

JOB |

Energies

Energy Value Units
SCF Done: -1040.38671674 Eh
Zero-point correction 0.432428 Eh
Thermal correction to Energy 0.457958 Eh
Thermal correction to Enthalpy 0.458902 Eh
Thermal correction to Gibbs Free Energy 0.372348 Eh
Sum of electronic and zero-point Energies -1039.954289 Eh
Sum of electronic and thermal Energies -1039.928759 Eh
Sum of electronic and thermal Enthalpies -1039.927815 Eh
Sum of electronic and thermal Free Energies -1040.014369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2480 1.6184 -1.1937 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8517 -122.6711 -140.2269 -11.1774 10.4634 2.3610

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