GENERAL INFO

Title: 000184276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1197.18764610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6367 -3.3386 -1.2530 8.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0585 -115.7701 -113.2726 0.4053 -1.1756 -1.4883

JOB |

Energies

Energy Value Units
SCF Done: -1197.18760212 Eh
Zero-point correction 0.226106 Eh
Thermal correction to Energy 0.242209 Eh
Thermal correction to Enthalpy 0.243153 Eh
Thermal correction to Gibbs Free Energy 0.182668 Eh
Sum of electronic and zero-point Energies -1196.961496 Eh
Sum of electronic and thermal Energies -1196.945393 Eh
Sum of electronic and thermal Enthalpies -1196.944449 Eh
Sum of electronic and thermal Free Energies -1197.004935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8177 3.1385 0.2664 8.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2687 -115.8015 -112.5620 -0.1603 2.0664 -0.3312

Report data Creative Commons License
This HTML file Creative Commons License