GENERAL INFO

Title: 000116767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.111469881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.8016 -0.5021 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0006 -124.9887 -119.7107 8.8201 -0.5939 -1.5698

JOB |

Energies

Energy Value Units
SCF Done: -891.111508673 Eh
Zero-point correction 0.444871 Eh
Thermal correction to Energy 0.469549 Eh
Thermal correction to Enthalpy 0.470493 Eh
Thermal correction to Gibbs Free Energy 0.384480 Eh
Sum of electronic and zero-point Energies -890.666637 Eh
Sum of electronic and thermal Energies -890.641960 Eh
Sum of electronic and thermal Enthalpies -890.641016 Eh
Sum of electronic and thermal Free Energies -890.727029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 0.8322 -0.4557 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9315 -124.8822 -119.9477 9.0919 -0.5093 -1.7381

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