GENERAL INFO

Title: 000187868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36
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: -668.451611251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 0.0565 -0.0664 0.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2400 -112.7096 -113.9055 0.8801 0.1085 -0.5896

JOB |

Energies

Energy Value Units
SCF Done: -668.451589847 Eh
Zero-point correction 0.492251 Eh
Thermal correction to Energy 0.515807 Eh
Thermal correction to Enthalpy 0.516751 Eh
Thermal correction to Gibbs Free Energy 0.436001 Eh
Sum of electronic and zero-point Energies -667.959339 Eh
Sum of electronic and thermal Energies -667.935783 Eh
Sum of electronic and thermal Enthalpies -667.934839 Eh
Sum of electronic and thermal Free Energies -668.015589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 -0.0515 -0.0661 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1636 -112.7655 -113.9174 0.9281 -0.0937 0.5821

Report data Creative Commons License
This HTML file Creative Commons License