GENERAL INFO

Title: 000104113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -750.129629550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1307 0.4622 1.0636 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7841 -58.1205 -54.2589 -2.0905 -2.7813 -0.8850

JOB |

Energies

Energy Value Units
SCF Done: -750.129653372 Eh
Zero-point correction 0.173932 Eh
Thermal correction to Energy 0.182164 Eh
Thermal correction to Enthalpy 0.183108 Eh
Thermal correction to Gibbs Free Energy 0.140718 Eh
Sum of electronic and zero-point Energies -749.955721 Eh
Sum of electronic and thermal Energies -749.947489 Eh
Sum of electronic and thermal Enthalpies -749.946545 Eh
Sum of electronic and thermal Free Energies -749.988936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1365 0.5601 0.9971 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2404 -58.2889 -54.1379 -2.2359 -2.0580 -1.0480

Report data Creative Commons License
This HTML file Creative Commons License