GENERAL INFO

Title: 000234257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4O2
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: -1984.78792458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0479 3.3438 3.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2064 -156.4965 -170.0511 22.0790 -0.2929 -0.1590

JOB |

Energies

Energy Value Units
SCF Done: -1984.78792439 Eh
Zero-point correction 0.336874 Eh
Thermal correction to Energy 0.360594 Eh
Thermal correction to Enthalpy 0.361538 Eh
Thermal correction to Gibbs Free Energy 0.279317 Eh
Sum of electronic and zero-point Energies -1984.451050 Eh
Sum of electronic and thermal Energies -1984.427330 Eh
Sum of electronic and thermal Enthalpies -1984.426386 Eh
Sum of electronic and thermal Free Energies -1984.508608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 3.3441 0.0024 3.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2069 -168.1919 -156.4944 0.0463 -22.0804 -0.0392

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