GENERAL INFO

Title: 000027746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 2
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: -892.420542013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 -1.2868 -0.8149 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7854 -125.8159 -126.3663 -5.1601 -7.2944 -1.4693

JOB |

Energies

Energy Value Units
SCF Done: -892.420505790 Eh
Zero-point correction 0.463942 Eh
Thermal correction to Energy 0.489958 Eh
Thermal correction to Enthalpy 0.490902 Eh
Thermal correction to Gibbs Free Energy 0.401597 Eh
Sum of electronic and zero-point Energies -891.956564 Eh
Sum of electronic and thermal Energies -891.930548 Eh
Sum of electronic and thermal Enthalpies -891.929604 Eh
Sum of electronic and thermal Free Energies -892.018909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7814 1.2671 -0.8243 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8905 -125.8549 -126.3762 -5.0092 7.3115 1.4021

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