GENERAL INFO

Title: 000268410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164446
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: -2753.10673666 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
-150.3010 -181.8584 -182.8231 -1.2811 -0.0771 -2.4643

JOB |

Energies

Energy Value Units
SCF Done: -2753.10672139 Eh
Zero-point correction 0.305041 Eh
Thermal correction to Energy 0.329744 Eh
Thermal correction to Enthalpy 0.330688 Eh
Thermal correction to Gibbs Free Energy 0.244753 Eh
Sum of electronic and zero-point Energies -2752.801681 Eh
Sum of electronic and thermal Energies -2752.776977 Eh
Sum of electronic and thermal Enthalpies -2752.776033 Eh
Sum of electronic and thermal Free Energies -2752.861969 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
-150.2570 -181.2747 -183.4563 0.2082 -0.2102 -2.2581

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