GENERAL INFO

Title: 000183256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113453
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: -774.700084434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 0.8476 1.4588 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7906 -104.9610 -115.6863 -4.9481 -6.1113 0.6596

JOB |

Energies

Energy Value Units
SCF Done: -774.699948925 Eh
Zero-point correction 0.385054 Eh
Thermal correction to Energy 0.404786 Eh
Thermal correction to Enthalpy 0.405730 Eh
Thermal correction to Gibbs Free Energy 0.338319 Eh
Sum of electronic and zero-point Energies -774.314895 Eh
Sum of electronic and thermal Energies -774.295163 Eh
Sum of electronic and thermal Enthalpies -774.294219 Eh
Sum of electronic and thermal Free Energies -774.361630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 -0.9384 -1.4483 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7443 -105.8232 -115.9458 5.2699 5.7172 -0.3155

Report data Creative Commons License
This HTML file Creative Commons License