GENERAL INFO

Title: 000083431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 1 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: -908.341691477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8715 2.9709 -0.7996 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6869 -99.7493 -84.4121 -4.4392 0.6237 1.0898

JOB |

Energies

Energy Value Units
SCF Done: -908.341668175 Eh
Zero-point correction 0.304441 Eh
Thermal correction to Energy 0.320961 Eh
Thermal correction to Enthalpy 0.321905 Eh
Thermal correction to Gibbs Free Energy 0.257120 Eh
Sum of electronic and zero-point Energies -908.037227 Eh
Sum of electronic and thermal Energies -908.020707 Eh
Sum of electronic and thermal Enthalpies -908.019763 Eh
Sum of electronic and thermal Free Energies -908.084549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8394 2.5383 0.6292 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7882 -93.5980 -84.3134 7.8871 0.3112 0.1510

Report data Creative Commons License
This HTML file Creative Commons License