GENERAL INFO

Title: 000268390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4
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: -1834.36771076 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
-148.9853 -149.7503 -160.3995 14.5227 5.0816 3.2521

JOB |

Energies

Energy Value Units
SCF Done: -1834.36763233 Eh
Zero-point correction 0.324817 Eh
Thermal correction to Energy 0.346748 Eh
Thermal correction to Enthalpy 0.347692 Eh
Thermal correction to Gibbs Free Energy 0.270121 Eh
Sum of electronic and zero-point Energies -1834.042816 Eh
Sum of electronic and thermal Energies -1834.020885 Eh
Sum of electronic and thermal Enthalpies -1834.019940 Eh
Sum of electronic and thermal Free Energies -1834.097512 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
-151.1724 -146.7454 -161.2204 -15.2424 0.1446 -0.8298

Report data Creative Commons License
This HTML file Creative Commons License