GENERAL INFO

Title: 000176726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105479
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: -892.425174081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1131 -1.5407 0.0980 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7808 -132.2560 -125.1321 8.1602 -11.9133 7.4671

JOB |

Energies

Energy Value Units
SCF Done: -892.425146356 Eh
Zero-point correction 0.466902 Eh
Thermal correction to Energy 0.491587 Eh
Thermal correction to Enthalpy 0.492531 Eh
Thermal correction to Gibbs Free Energy 0.407802 Eh
Sum of electronic and zero-point Energies -891.958244 Eh
Sum of electronic and thermal Energies -891.933560 Eh
Sum of electronic and thermal Enthalpies -891.932616 Eh
Sum of electronic and thermal Free Energies -892.017344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1053 1.5387 -0.1805 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2446 -131.9144 -124.5948 -7.7655 12.2121 7.3548

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