GENERAL INFO

Title: 000241697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N4O2
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: -2062.01282730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1292 11.4815 -6.2939 13.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2107 -192.8644 -175.8646 23.5192 -14.1155 -3.6479

JOB |

Energies

Energy Value Units
SCF Done: -2062.01284244 Eh
Zero-point correction 0.365124 Eh
Thermal correction to Energy 0.392096 Eh
Thermal correction to Enthalpy 0.393040 Eh
Thermal correction to Gibbs Free Energy 0.301761 Eh
Sum of electronic and zero-point Energies -2061.647718 Eh
Sum of electronic and thermal Energies -2061.620747 Eh
Sum of electronic and thermal Enthalpies -2061.619803 Eh
Sum of electronic and thermal Free Energies -2061.711081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9654 -8.6452 -2.6792 13.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7064 -154.8893 -179.2568 -17.0694 -3.7930 11.0173

Report data Creative Commons License
This HTML file Creative Commons License