GENERAL INFO

Title: 000138527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -887.928281780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6261 0.4095 0.3313 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1820 -124.8784 -124.2723 -11.7598 -5.1861 -1.0791

JOB |

Energies

Energy Value Units
SCF Done: -887.928350805 Eh
Zero-point correction 0.394960 Eh
Thermal correction to Energy 0.417572 Eh
Thermal correction to Enthalpy 0.418516 Eh
Thermal correction to Gibbs Free Energy 0.338776 Eh
Sum of electronic and zero-point Energies -887.533391 Eh
Sum of electronic and thermal Energies -887.510779 Eh
Sum of electronic and thermal Enthalpies -887.509835 Eh
Sum of electronic and thermal Free Energies -887.589575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6268 -0.5183 0.0641 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1294 -125.6496 -123.5708 -13.0419 -0.4538 0.2246

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