GENERAL INFO

Title: 000257619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N5O2
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: -2041.27944702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9182 1.0345 0.1794 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1289 -182.7508 -176.2624 -0.7617 -2.9924 5.5477

JOB |

Energies

Energy Value Units
SCF Done: -2041.27951272 Eh
Zero-point correction 0.374409 Eh
Thermal correction to Energy 0.401300 Eh
Thermal correction to Enthalpy 0.402244 Eh
Thermal correction to Gibbs Free Energy 0.313349 Eh
Sum of electronic and zero-point Energies -2040.905104 Eh
Sum of electronic and thermal Energies -2040.878213 Eh
Sum of electronic and thermal Enthalpies -2040.877269 Eh
Sum of electronic and thermal Free Energies -2040.966164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9017 -0.8367 -0.7505 5.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3101 -185.8855 -172.9349 -1.1576 2.0712 0.5302

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