GENERAL INFO

Title: 000285397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28Cl2N4O2
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: -2143.02703520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1302 -5.1209 -1.0195 9.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6238 -202.9884 -192.6234 -15.1409 -15.1848 1.0838

JOB |

Energies

Energy Value Units
SCF Done: -2143.02699834 Eh
Zero-point correction 0.468924 Eh
Thermal correction to Energy 0.500364 Eh
Thermal correction to Enthalpy 0.501309 Eh
Thermal correction to Gibbs Free Energy 0.401652 Eh
Sum of electronic and zero-point Energies -2142.558074 Eh
Sum of electronic and thermal Energies -2142.526634 Eh
Sum of electronic and thermal Enthalpies -2142.525690 Eh
Sum of electronic and thermal Free Energies -2142.625346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5036 -7.1048 -0.7621 9.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8806 -194.5786 -192.2721 -25.3497 -13.1804 5.4218

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