GENERAL INFO

Title: 000015270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12574
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: -511.449807982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 -0.1292 -0.0295 0.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3162 -87.6735 -85.8388 -0.2798 -0.1008 -0.1272

JOB |

Energies

Energy Value Units
SCF Done: -511.449880461 Eh
Zero-point correction 0.380653 Eh
Thermal correction to Energy 0.398829 Eh
Thermal correction to Enthalpy 0.399773 Eh
Thermal correction to Gibbs Free Energy 0.332540 Eh
Sum of electronic and zero-point Energies -511.069227 Eh
Sum of electronic and thermal Energies -511.051052 Eh
Sum of electronic and thermal Enthalpies -511.050108 Eh
Sum of electronic and thermal Free Energies -511.117341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 -0.1199 -0.0563 0.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3132 -87.5252 -85.9814 -0.2503 -0.1698 -0.5036

Report data Creative Commons License
This HTML file Creative Commons License