GENERAL INFO

Title: 000285399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl4N4O3
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: -2977.36549104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1232 -3.1939 0.3956 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4351 -197.0183 -183.9205 1.1233 20.2714 -1.6744

JOB |

Energies

Energy Value Units
SCF Done: -2977.36547452 Eh
Zero-point correction 0.292454 Eh
Thermal correction to Energy 0.320893 Eh
Thermal correction to Enthalpy 0.321837 Eh
Thermal correction to Gibbs Free Energy 0.224601 Eh
Sum of electronic and zero-point Energies -2977.073021 Eh
Sum of electronic and thermal Energies -2977.044581 Eh
Sum of electronic and thermal Enthalpies -2977.043637 Eh
Sum of electronic and thermal Free Energies -2977.140874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1575 -1.6731 -2.7347 3.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8790 -189.1348 -188.5518 -16.7286 10.3947 -5.5183

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