GENERAL INFO

Title: 000286261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N4
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: -1873.71116620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2619 -1.7788 -1.9718 2.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0859 -173.6165 -138.9004 -12.3967 -26.3421 2.9478

JOB |

Energies

Energy Value Units
SCF Done: -1873.71115838 Eh
Zero-point correction 0.353954 Eh
Thermal correction to Energy 0.377651 Eh
Thermal correction to Enthalpy 0.378595 Eh
Thermal correction to Gibbs Free Energy 0.296286 Eh
Sum of electronic and zero-point Energies -1873.357205 Eh
Sum of electronic and thermal Energies -1873.333507 Eh
Sum of electronic and thermal Enthalpies -1873.332563 Eh
Sum of electronic and thermal Free Energies -1873.414873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 -0.4701 -2.6004 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0532 -166.3386 -145.5690 3.0675 -30.6960 -15.1473

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