GENERAL INFO

Title: 000219847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl3N5
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: -2345.53991664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1347 1.4219 0.0205 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2403 -163.2444 -175.9148 7.5855 0.2663 0.3068

JOB |

Energies

Energy Value Units
SCF Done: -2345.53991996 Eh
Zero-point correction 0.265675 Eh
Thermal correction to Energy 0.287997 Eh
Thermal correction to Enthalpy 0.288941 Eh
Thermal correction to Gibbs Free Energy 0.211273 Eh
Sum of electronic and zero-point Energies -2345.274245 Eh
Sum of electronic and thermal Energies -2345.251923 Eh
Sum of electronic and thermal Enthalpies -2345.250979 Eh
Sum of electronic and thermal Free Energies -2345.328647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1296 -1.4331 0.0036 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8895 -163.0910 -175.9216 -7.4856 -0.0663 -0.0160

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