GENERAL INFO

Title: 000285543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2N7
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: -2001.49482508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9578 5.7398 -1.1276 6.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9924 -163.4825 -175.3292 -23.4255 17.4792 -11.3295

JOB |

Energies

Energy Value Units
SCF Done: -2001.49471129 Eh
Zero-point correction 0.396285 Eh
Thermal correction to Energy 0.421822 Eh
Thermal correction to Enthalpy 0.422767 Eh
Thermal correction to Gibbs Free Energy 0.339100 Eh
Sum of electronic and zero-point Energies -2001.098427 Eh
Sum of electronic and thermal Energies -2001.072889 Eh
Sum of electronic and thermal Enthalpies -2001.071945 Eh
Sum of electronic and thermal Free Energies -2001.155611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5165 5.5309 -0.0758 6.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8569 -149.7592 -180.9690 -26.0687 9.8599 -5.5782

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