GENERAL INFO

Title: 000093376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 3
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: -848.637757970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3245 0.7916 -3.7876 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3079 -112.2799 -118.4902 0.4934 -1.9157 -1.9144

JOB |

Energies

Energy Value Units
SCF Done: -848.637707308 Eh
Zero-point correction 0.364310 Eh
Thermal correction to Energy 0.385934 Eh
Thermal correction to Enthalpy 0.386878 Eh
Thermal correction to Gibbs Free Energy 0.310851 Eh
Sum of electronic and zero-point Energies -848.273397 Eh
Sum of electronic and thermal Energies -848.251773 Eh
Sum of electronic and thermal Enthalpies -848.250829 Eh
Sum of electronic and thermal Free Energies -848.326856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2687 0.9168 3.7638 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2348 -112.1121 -118.8390 -1.2649 -0.4420 1.5263

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