GENERAL INFO

Title: 000256804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl4N4O2
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: -2677.58999539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2790 0.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3951 -191.2572 -158.9351 26.3865 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2677.58998496 Eh
Zero-point correction 0.326221 Eh
Thermal correction to Energy 0.352612 Eh
Thermal correction to Enthalpy 0.353556 Eh
Thermal correction to Gibbs Free Energy 0.261539 Eh
Sum of electronic and zero-point Energies -2677.263764 Eh
Sum of electronic and thermal Energies -2677.237373 Eh
Sum of electronic and thermal Enthalpies -2677.236429 Eh
Sum of electronic and thermal Free Energies -2677.328446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2789 0.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0078 -192.6453 -158.9347 -26.1956 -0.0009 0.0004

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