GENERAL INFO

Title: 000021164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.515412908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8940 -2.3194 -0.9223 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8247 -107.8031 -99.7156 -1.4027 -0.6022 -2.8165

JOB |

Energies

Energy Value Units
SCF Done: -661.515405975 Eh
Zero-point correction 0.377483 Eh
Thermal correction to Energy 0.394505 Eh
Thermal correction to Enthalpy 0.395449 Eh
Thermal correction to Gibbs Free Energy 0.334787 Eh
Sum of electronic and zero-point Energies -661.137923 Eh
Sum of electronic and thermal Energies -661.120901 Eh
Sum of electronic and thermal Enthalpies -661.119957 Eh
Sum of electronic and thermal Free Energies -661.180619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9529 2.2552 0.9577 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7427 -107.6946 -99.8739 1.6190 0.7349 -3.0371

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