GENERAL INFO

Title: 000082606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.665847863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1970 1.8097 -0.5366 2.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8144 -108.5574 -110.5349 11.3513 -5.6671 2.6435

JOB |

Energies

Energy Value Units
SCF Done: -774.665795456 Eh
Zero-point correction 0.378313 Eh
Thermal correction to Energy 0.400909 Eh
Thermal correction to Enthalpy 0.401853 Eh
Thermal correction to Gibbs Free Energy 0.322243 Eh
Sum of electronic and zero-point Energies -774.287482 Eh
Sum of electronic and thermal Energies -774.264887 Eh
Sum of electronic and thermal Enthalpies -774.263942 Eh
Sum of electronic and thermal Free Energies -774.343552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1047 1.9426 0.0507 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1467 -111.4612 -108.5859 12.2665 -2.9836 1.5066

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