GENERAL INFO

Title: 000059116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Cl 2 N 1
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: -1406.97597636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9181 0.5868 -0.8835 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3568 -122.6648 -101.8695 2.5031 3.0402 1.5536

JOB |

Energies

Energy Value Units
SCF Done: -1406.97597196 Eh
Zero-point correction 0.323721 Eh
Thermal correction to Energy 0.342745 Eh
Thermal correction to Enthalpy 0.343689 Eh
Thermal correction to Gibbs Free Energy 0.270605 Eh
Sum of electronic and zero-point Energies -1406.652251 Eh
Sum of electronic and thermal Energies -1406.633227 Eh
Sum of electronic and thermal Enthalpies -1406.632283 Eh
Sum of electronic and thermal Free Energies -1406.705367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8932 -0.8276 0.7655 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2529 -122.3848 -101.4631 -3.1182 -2.1782 0.2574

Report data Creative Commons License
This HTML file Creative Commons License