GENERAL INFO

Title: 000240814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl3N4
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: -2061.93902201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 2.4398 -0.2299 2.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1191 -108.0428 -135.6929 -6.2520 3.9273 -2.4139

JOB |

Energies

Energy Value Units
SCF Done: -2061.93895536 Eh
Zero-point correction 0.214766 Eh
Thermal correction to Energy 0.233073 Eh
Thermal correction to Enthalpy 0.234017 Eh
Thermal correction to Gibbs Free Energy 0.166495 Eh
Sum of electronic and zero-point Energies -2061.724189 Eh
Sum of electronic and thermal Energies -2061.705883 Eh
Sum of electronic and thermal Enthalpies -2061.704939 Eh
Sum of electronic and thermal Free Energies -2061.772461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 -2.3745 -0.0804 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9045 -106.7623 -135.3576 -0.4828 -1.0359 2.3315

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