GENERAL INFO

Title: 000031868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -968.764298912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2533 -0.4362 -2.6057 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6358 -143.0254 -142.1800 5.3116 -2.4723 -4.0007

JOB |

Energies

Energy Value Units
SCF Done: -968.764305005 Eh
Zero-point correction 0.490633 Eh
Thermal correction to Energy 0.519364 Eh
Thermal correction to Enthalpy 0.520308 Eh
Thermal correction to Gibbs Free Energy 0.423488 Eh
Sum of electronic and zero-point Energies -968.273672 Eh
Sum of electronic and thermal Energies -968.244941 Eh
Sum of electronic and thermal Enthalpies -968.243997 Eh
Sum of electronic and thermal Free Energies -968.340817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 0.4564 -2.6018 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6452 -143.1122 -142.1410 5.4098 2.5200 4.1399

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