GENERAL INFO

Title: 000107166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -700.752807496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0933 -0.8137 -0.3564 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2931 -105.1029 -105.2989 2.8022 0.6320 1.2113

JOB |

Energies

Energy Value Units
SCF Done: -700.752851711 Eh
Zero-point correction 0.407504 Eh
Thermal correction to Energy 0.424703 Eh
Thermal correction to Enthalpy 0.425647 Eh
Thermal correction to Gibbs Free Energy 0.365491 Eh
Sum of electronic and zero-point Energies -700.345348 Eh
Sum of electronic and thermal Energies -700.328149 Eh
Sum of electronic and thermal Enthalpies -700.327205 Eh
Sum of electronic and thermal Free Energies -700.387361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0934 0.8304 -0.3115 2.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3779 -105.0621 -105.3235 2.8669 -0.3561 -1.2657

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