GENERAL INFO

Title: 000265451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4O3
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: -2059.78892672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3989 -1.5100 0.5150 2.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2763 -183.0183 -186.9218 2.2924 24.4272 -12.5967

JOB |

Energies

Energy Value Units
SCF Done: -2059.78888956 Eh
Zero-point correction 0.336958 Eh
Thermal correction to Energy 0.362968 Eh
Thermal correction to Enthalpy 0.363912 Eh
Thermal correction to Gibbs Free Energy 0.274268 Eh
Sum of electronic and zero-point Energies -2059.451932 Eh
Sum of electronic and thermal Energies -2059.425922 Eh
Sum of electronic and thermal Enthalpies -2059.424977 Eh
Sum of electronic and thermal Free Energies -2059.514622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2862 -0.8474 -1.5358 2.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4144 -195.4334 -173.9199 -18.9232 17.3343 1.2708

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