GENERAL INFO

Title: 000216454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20ClN5O
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: -1657.68243524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3851 -0.3387 3.5878 7.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3123 -209.1971 -183.2680 14.2503 10.9931 25.5726

JOB |

Energies

Energy Value Units
SCF Done: -1657.68233618 Eh
Zero-point correction 0.378884 Eh
Thermal correction to Energy 0.404112 Eh
Thermal correction to Enthalpy 0.405056 Eh
Thermal correction to Gibbs Free Energy 0.320535 Eh
Sum of electronic and zero-point Energies -1657.303452 Eh
Sum of electronic and thermal Energies -1657.278224 Eh
Sum of electronic and thermal Enthalpies -1657.277280 Eh
Sum of electronic and thermal Free Energies -1657.361801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7659 -6.1865 1.1459 7.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8660 -197.7032 -176.6145 -26.2827 6.0296 -20.8280

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