GENERAL INFO

Title: 000109192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -699.534830758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0769 -0.5110 2.7715 3.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9731 -101.5797 -111.9099 -1.8754 -10.8490 -0.1122

JOB |

Energies

Energy Value Units
SCF Done: -699.534794810 Eh
Zero-point correction 0.377799 Eh
Thermal correction to Energy 0.397394 Eh
Thermal correction to Enthalpy 0.398338 Eh
Thermal correction to Gibbs Free Energy 0.328345 Eh
Sum of electronic and zero-point Energies -699.156996 Eh
Sum of electronic and thermal Energies -699.137401 Eh
Sum of electronic and thermal Enthalpies -699.136456 Eh
Sum of electronic and thermal Free Energies -699.206450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 0.7822 -2.6986 3.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9310 -101.6763 -111.7465 0.7804 10.9670 0.6561

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