GENERAL INFO

Title: 000028471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.448547559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -0.0017 -0.0109 0.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8299 -87.2757 -86.9044 0.0799 0.3714 0.5396

JOB |

Energies

Energy Value Units
SCF Done: -511.448528818 Eh
Zero-point correction 0.380016 Eh
Thermal correction to Energy 0.398229 Eh
Thermal correction to Enthalpy 0.399173 Eh
Thermal correction to Gibbs Free Energy 0.332667 Eh
Sum of electronic and zero-point Energies -511.068513 Eh
Sum of electronic and thermal Energies -511.050300 Eh
Sum of electronic and thermal Enthalpies -511.049356 Eh
Sum of electronic and thermal Free Energies -511.115861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 -0.0022 0.0109 0.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8321 -87.2183 -86.9596 -0.0874 0.3577 -0.5580

Report data Creative Commons License
This HTML file Creative Commons License