GENERAL INFO

Title: 000293109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28
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: -625.609444656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1326 -0.0681 0.0708 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9357 -101.3063 -102.6939 -0.2044 0.2166 0.3390

JOB |

Energies

Energy Value Units
SCF Done: -625.609469158 Eh
Zero-point correction 0.401862 Eh
Thermal correction to Energy 0.419373 Eh
Thermal correction to Enthalpy 0.420317 Eh
Thermal correction to Gibbs Free Energy 0.357110 Eh
Sum of electronic and zero-point Energies -625.207607 Eh
Sum of electronic and thermal Energies -625.190096 Eh
Sum of electronic and thermal Enthalpies -625.189152 Eh
Sum of electronic and thermal Free Energies -625.252359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1333 0.0554 -0.0800 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9417 -101.2432 -102.7498 0.1974 -0.1867 0.2308

Report data Creative Commons License
This HTML file Creative Commons License