GENERAL INFO

Title: 000191054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.532030558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -1.5391 1.7786 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4893 -131.3318 -116.4483 -10.9337 15.5820 -1.3030

JOB |

Energies

Energy Value Units
SCF Done: -817.531927668 Eh
Zero-point correction 0.476524 Eh
Thermal correction to Energy 0.501539 Eh
Thermal correction to Enthalpy 0.502483 Eh
Thermal correction to Gibbs Free Energy 0.414455 Eh
Sum of electronic and zero-point Energies -817.055403 Eh
Sum of electronic and thermal Energies -817.030389 Eh
Sum of electronic and thermal Enthalpies -817.029445 Eh
Sum of electronic and thermal Free Energies -817.117473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 1.8584 1.4490 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5251 -131.0252 -117.0968 -13.9903 -13.2861 3.8581

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