GENERAL INFO

Title: 000138257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22
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: -431.752125730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 -0.0304 -0.0584 0.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9486 -72.6846 -70.7482 0.3392 -0.0997 0.4574

JOB |

Energies

Energy Value Units
SCF Done: -431.752124636 Eh
Zero-point correction 0.304988 Eh
Thermal correction to Energy 0.317769 Eh
Thermal correction to Enthalpy 0.318714 Eh
Thermal correction to Gibbs Free Energy 0.264369 Eh
Sum of electronic and zero-point Energies -431.447137 Eh
Sum of electronic and thermal Energies -431.434355 Eh
Sum of electronic and thermal Enthalpies -431.433411 Eh
Sum of electronic and thermal Free Energies -431.487756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0189 -0.0302 0.0586 0.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9452 -72.6890 -70.7431 -0.3393 -0.0955 -0.4479

Report data Creative Commons License
This HTML file Creative Commons License