GENERAL INFO

Title: 000299641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Cl4N4
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: -2717.47933509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2349 -5.5777 -0.0139 5.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5061 -192.7454 -170.7282 4.2082 0.0228 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -2717.47928149 Eh
Zero-point correction 0.347480 Eh
Thermal correction to Energy 0.370744 Eh
Thermal correction to Enthalpy 0.371688 Eh
Thermal correction to Gibbs Free Energy 0.292666 Eh
Sum of electronic and zero-point Energies -2717.131802 Eh
Sum of electronic and thermal Energies -2717.108537 Eh
Sum of electronic and thermal Enthalpies -2717.107593 Eh
Sum of electronic and thermal Free Energies -2717.186615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7956 5.5245 -0.0009 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6537 -188.0502 -170.7297 7.7485 0.0078 -0.0017

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