GENERAL INFO

Title: 000297754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16ClN3O
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: -1013.18814181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 1.6919 1.2729 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6305 -90.1479 -87.3494 -3.3700 3.4756 3.7884

JOB |

Energies

Energy Value Units
SCF Done: -1013.18809635 Eh
Zero-point correction 0.244808 Eh
Thermal correction to Energy 0.258873 Eh
Thermal correction to Enthalpy 0.259817 Eh
Thermal correction to Gibbs Free Energy 0.201840 Eh
Sum of electronic and zero-point Energies -1012.943289 Eh
Sum of electronic and thermal Energies -1012.929223 Eh
Sum of electronic and thermal Enthalpies -1012.928279 Eh
Sum of electronic and thermal Free Energies -1012.986256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0355 -1.7253 1.3529 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9553 -90.6500 -86.4518 -4.7178 -3.0127 -2.9955

Report data Creative Commons License
This HTML file Creative Commons License