GENERAL INFO

Title: 000279583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N4
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: -1910.58325050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0007 -0.1073 0.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5801 -179.3410 -171.4339 -1.7622 -0.1667 0.0446

JOB |

Energies

Energy Value Units
SCF Done: -1910.58324492 Eh
Zero-point correction 0.338886 Eh
Thermal correction to Energy 0.361955 Eh
Thermal correction to Enthalpy 0.362899 Eh
Thermal correction to Gibbs Free Energy 0.281652 Eh
Sum of electronic and zero-point Energies -1910.244359 Eh
Sum of electronic and thermal Energies -1910.221290 Eh
Sum of electronic and thermal Enthalpies -1910.220346 Eh
Sum of electronic and thermal Free Energies -1910.301593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 0.0008 -0.1071 0.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3827 -178.5422 -171.4167 6.0502 -0.0078 -0.0094

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