GENERAL INFO

Title: 000046154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 1
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: -738.822958288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 -0.4146 -1.0595 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9323 -106.8041 -111.7166 2.3235 8.6301 6.2180

JOB |

Energies

Energy Value Units
SCF Done: -738.822934759 Eh
Zero-point correction 0.407309 Eh
Thermal correction to Energy 0.428248 Eh
Thermal correction to Enthalpy 0.429192 Eh
Thermal correction to Gibbs Free Energy 0.354026 Eh
Sum of electronic and zero-point Energies -738.415626 Eh
Sum of electronic and thermal Energies -738.394687 Eh
Sum of electronic and thermal Enthalpies -738.393743 Eh
Sum of electronic and thermal Free Energies -738.468909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2439 1.0221 0.5094 1.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3010 -102.7549 -115.7500 -7.7454 -4.9773 -1.7744

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