GENERAL INFO

Title: 000242105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26Cl2N4O
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: -2104.63414557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 -3.3517 0.4696 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4916 -192.4387 -190.6281 -15.7981 -0.3919 3.0047

JOB |

Energies

Energy Value Units
SCF Done: -2104.63413873 Eh
Zero-point correction 0.446130 Eh
Thermal correction to Energy 0.476425 Eh
Thermal correction to Enthalpy 0.477369 Eh
Thermal correction to Gibbs Free Energy 0.380545 Eh
Sum of electronic and zero-point Energies -2104.188009 Eh
Sum of electronic and thermal Energies -2104.157714 Eh
Sum of electronic and thermal Enthalpies -2104.156769 Eh
Sum of electronic and thermal Free Energies -2104.253593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3686 3.3387 -0.0132 4.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3494 -193.6444 -189.8911 17.6322 3.1911 3.8491

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