GENERAL INFO

Title: 000297019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24ClN5O
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: -1660.12548843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2376 0.6628 1.5972 7.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6362 -191.5469 -179.4608 -0.2043 -7.8562 1.1287

JOB |

Energies

Energy Value Units
SCF Done: -1660.12544990 Eh
Zero-point correction 0.426932 Eh
Thermal correction to Energy 0.452230 Eh
Thermal correction to Enthalpy 0.453175 Eh
Thermal correction to Gibbs Free Energy 0.369799 Eh
Sum of electronic and zero-point Energies -1659.698518 Eh
Sum of electronic and thermal Energies -1659.673219 Eh
Sum of electronic and thermal Enthalpies -1659.672275 Eh
Sum of electronic and thermal Free Energies -1659.755651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3502 1.1173 0.3013 7.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1316 -191.4050 -176.2377 -1.9576 8.2348 0.3354

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