GENERAL INFO

Title: 000245272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23Cl2N3
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: -2011.05858587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9342 -1.2920 0.1751 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2665 -186.0629 -187.0423 -2.8675 -0.0172 5.2848

JOB |

Energies

Energy Value Units
SCF Done: -2011.05860913 Eh
Zero-point correction 0.410306 Eh
Thermal correction to Energy 0.437579 Eh
Thermal correction to Enthalpy 0.438523 Eh
Thermal correction to Gibbs Free Energy 0.345776 Eh
Sum of electronic and zero-point Energies -2010.648303 Eh
Sum of electronic and thermal Energies -2010.621030 Eh
Sum of electronic and thermal Enthalpies -2010.620086 Eh
Sum of electronic and thermal Free Energies -2010.712834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9432 1.1865 -0.4190 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4159 -184.3023 -188.8912 2.1270 0.0466 4.7677

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