GENERAL INFO

Title: 000109193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85507
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: -699.555227960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 2.4834 1.4317 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4482 -110.6224 -105.8997 -8.3032 -3.5738 -3.0481

JOB |

Energies

Energy Value Units
SCF Done: -699.555187757 Eh
Zero-point correction 0.381152 Eh
Thermal correction to Energy 0.399464 Eh
Thermal correction to Enthalpy 0.400408 Eh
Thermal correction to Gibbs Free Energy 0.337172 Eh
Sum of electronic and zero-point Energies -699.174035 Eh
Sum of electronic and thermal Energies -699.155724 Eh
Sum of electronic and thermal Enthalpies -699.154779 Eh
Sum of electronic and thermal Free Energies -699.218015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6042 -2.4802 -1.4580 2.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1068 -110.8762 -105.8238 8.0680 3.6294 -3.0245

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