GENERAL INFO

Title: 000268376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl4N4
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: -2753.11936104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0263 -166.0306 -182.3168 5.8802 2.2512 5.7552

JOB |

Energies

Energy Value Units
SCF Done: -2753.11937358 Eh
Zero-point correction 0.305242 Eh
Thermal correction to Energy 0.329812 Eh
Thermal correction to Enthalpy 0.330756 Eh
Thermal correction to Gibbs Free Energy 0.246458 Eh
Sum of electronic and zero-point Energies -2752.814132 Eh
Sum of electronic and thermal Energies -2752.789561 Eh
Sum of electronic and thermal Enthalpies -2752.788617 Eh
Sum of electronic and thermal Free Energies -2752.872916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2155 -164.0356 -184.1303 -4.2473 -0.6173 0.5917

Report data Creative Commons License
This HTML file Creative Commons License