GENERAL INFO

Title: 000133857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1037.96950275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2521 2.5638 2.1156 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7162 -132.4441 -137.8098 -12.9183 8.0522 -6.3348

JOB |

Energies

Energy Value Units
SCF Done: -1037.96943057 Eh
Zero-point correction 0.392239 Eh
Thermal correction to Energy 0.413006 Eh
Thermal correction to Enthalpy 0.413950 Eh
Thermal correction to Gibbs Free Energy 0.343928 Eh
Sum of electronic and zero-point Energies -1037.577192 Eh
Sum of electronic and thermal Energies -1037.556425 Eh
Sum of electronic and thermal Enthalpies -1037.555480 Eh
Sum of electronic and thermal Free Energies -1037.625503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 3.2863 0.0951 4.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8146 -141.2142 -129.2767 4.7190 14.8932 3.3680

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