GENERAL INFO

Title: 000038532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24824
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: -968.770994833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 -0.0338 0.9632 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6214 -125.8468 -140.7403 10.2136 -10.1472 5.8320

JOB |

Energies

Energy Value Units
SCF Done: -968.770982983 Eh
Zero-point correction 0.489513 Eh
Thermal correction to Energy 0.517940 Eh
Thermal correction to Enthalpy 0.518884 Eh
Thermal correction to Gibbs Free Energy 0.426693 Eh
Sum of electronic and zero-point Energies -968.281470 Eh
Sum of electronic and thermal Energies -968.253043 Eh
Sum of electronic and thermal Enthalpies -968.252099 Eh
Sum of electronic and thermal Free Energies -968.344290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 0.0302 0.9823 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2353 -125.7741 -140.8131 10.3736 9.8863 -5.6119

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