GENERAL INFO

Title: 000117769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -816.351318315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0744 1.2436 -0.6197 2.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7486 -123.8090 -120.5130 7.1626 -8.4363 2.6047

JOB |

Energies

Energy Value Units
SCF Done: -816.351283599 Eh
Zero-point correction 0.455293 Eh
Thermal correction to Energy 0.480029 Eh
Thermal correction to Enthalpy 0.480973 Eh
Thermal correction to Gibbs Free Energy 0.394837 Eh
Sum of electronic and zero-point Energies -815.895991 Eh
Sum of electronic and thermal Energies -815.871255 Eh
Sum of electronic and thermal Enthalpies -815.870311 Eh
Sum of electronic and thermal Free Energies -815.956446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0716 1.1987 0.7109 2.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5612 -123.4255 -120.9492 -6.8023 -9.1368 -2.8374

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