GENERAL INFO

Title: 000084338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54990
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: -817.560700661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1816 0.1683 -1.3891 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5354 -116.7757 -124.6829 5.2959 -4.4279 1.4051

JOB |

Energies

Energy Value Units
SCF Done: -817.560663771 Eh
Zero-point correction 0.477965 Eh
Thermal correction to Energy 0.503485 Eh
Thermal correction to Enthalpy 0.504429 Eh
Thermal correction to Gibbs Free Energy 0.416181 Eh
Sum of electronic and zero-point Energies -817.082699 Eh
Sum of electronic and thermal Energies -817.057178 Eh
Sum of electronic and thermal Enthalpies -817.056234 Eh
Sum of electronic and thermal Free Energies -817.144482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 0.0996 -1.3920 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2165 -116.8148 -124.8440 4.9577 -4.6632 1.2403

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