GENERAL INFO

Title: 000292829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.090993574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 -0.4943 -1.2407 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0564 -109.7873 -116.7132 -0.3016 3.4595 -1.7663

JOB |

Energies

Energy Value Units
SCF Done: -777.090992491 Eh
Zero-point correction 0.427096 Eh
Thermal correction to Energy 0.450448 Eh
Thermal correction to Enthalpy 0.451392 Eh
Thermal correction to Gibbs Free Energy 0.369555 Eh
Sum of electronic and zero-point Energies -776.663897 Eh
Sum of electronic and thermal Energies -776.640545 Eh
Sum of electronic and thermal Enthalpies -776.639600 Eh
Sum of electronic and thermal Free Energies -776.721438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5578 0.5504 -1.2167 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8382 -109.9349 -116.5973 -0.0984 -3.6601 1.9936

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