GENERAL INFO

Title: 000295364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22Cl2N4O2
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: -2177.49513557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2625 1.3442 -0.3343 7.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0950 -181.0295 -204.5769 54.4588 0.8674 -1.7960

JOB |

Energies

Energy Value Units
SCF Done: -2177.49513690 Eh
Zero-point correction 0.406123 Eh
Thermal correction to Energy 0.435367 Eh
Thermal correction to Enthalpy 0.436311 Eh
Thermal correction to Gibbs Free Energy 0.343855 Eh
Sum of electronic and zero-point Energies -2177.089014 Eh
Sum of electronic and thermal Energies -2177.059770 Eh
Sum of electronic and thermal Enthalpies -2177.058826 Eh
Sum of electronic and thermal Free Energies -2177.151282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1951 1.6982 0.0498 7.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4743 -175.0748 -204.5167 -55.0776 0.4289 -0.0762

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