GENERAL INFO

Title: 000217478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28Cl2N4O2
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: -2180.99737963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3345 -7.8185 -1.7865 8.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5059 -208.5188 -189.1886 10.6061 -2.7327 4.6836

JOB |

Energies

Energy Value Units
SCF Done: -2180.99734316 Eh
Zero-point correction 0.474180 Eh
Thermal correction to Energy 0.505539 Eh
Thermal correction to Enthalpy 0.506483 Eh
Thermal correction to Gibbs Free Energy 0.406292 Eh
Sum of electronic and zero-point Energies -2180.523163 Eh
Sum of electronic and thermal Energies -2180.491804 Eh
Sum of electronic and thermal Enthalpies -2180.490860 Eh
Sum of electronic and thermal Free Energies -2180.591051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5463 -7.5442 2.2662 8.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9169 -200.4371 -189.5991 -11.8564 -2.2287 -3.4081

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