GENERAL INFO

Title: 000259124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Cl2N4O4
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: -1906.59242922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6061 -2.9730 -0.0946 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0935 -159.7521 -141.5109 -1.3327 6.5323 -0.3854

JOB |

Energies

Energy Value Units
SCF Done: -1906.59244694 Eh
Zero-point correction 0.305364 Eh
Thermal correction to Energy 0.328844 Eh
Thermal correction to Enthalpy 0.329788 Eh
Thermal correction to Gibbs Free Energy 0.247082 Eh
Sum of electronic and zero-point Energies -1906.287083 Eh
Sum of electronic and thermal Energies -1906.263603 Eh
Sum of electronic and thermal Enthalpies -1906.262658 Eh
Sum of electronic and thermal Free Energies -1906.345365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5997 -2.9760 0.0091 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1409 -157.6526 -141.3998 1.4764 6.2568 -0.1201

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