GENERAL INFO

Title: 000036755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 5
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: -1046.23886090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2126 3.9143 0.0049 5.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5357 -83.6350 -92.0707 13.9454 0.0084 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -1046.23883835 Eh
Zero-point correction 0.224759 Eh
Thermal correction to Energy 0.240109 Eh
Thermal correction to Enthalpy 0.241053 Eh
Thermal correction to Gibbs Free Energy 0.182136 Eh
Sum of electronic and zero-point Energies -1046.014079 Eh
Sum of electronic and thermal Energies -1045.998729 Eh
Sum of electronic and thermal Enthalpies -1045.997785 Eh
Sum of electronic and thermal Free Energies -1046.056702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7637 3.2207 0.0013 5.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9468 -79.0426 -92.0693 -11.1260 0.0018 0.0003

Report data Creative Commons License
This HTML file Creative Commons License