GENERAL INFO

Title: 000108902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85680
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: -817.561489948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1714 0.6384 1.5948 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6886 -112.9400 -127.3491 4.8440 8.3387 -3.0436

JOB |

Energies

Energy Value Units
SCF Done: -817.561444283 Eh
Zero-point correction 0.478462 Eh
Thermal correction to Energy 0.503558 Eh
Thermal correction to Enthalpy 0.504502 Eh
Thermal correction to Gibbs Free Energy 0.419125 Eh
Sum of electronic and zero-point Energies -817.082983 Eh
Sum of electronic and thermal Energies -817.057887 Eh
Sum of electronic and thermal Enthalpies -817.056943 Eh
Sum of electronic and thermal Free Energies -817.142319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 0.3642 -1.6520 2.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4298 -112.0792 -127.7850 -2.8047 9.0831 0.6716

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