GENERAL INFO

Title: 000184902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 N 4 O 2
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: -1716.88206902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0590 -1.2711 4.8326 7.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4076 -178.6980 -170.2423 -5.7905 -7.4557 5.3473

JOB |

Energies

Energy Value Units
SCF Done: -1716.88210373 Eh
Zero-point correction 0.393912 Eh
Thermal correction to Energy 0.421679 Eh
Thermal correction to Enthalpy 0.422623 Eh
Thermal correction to Gibbs Free Energy 0.333384 Eh
Sum of electronic and zero-point Energies -1716.488192 Eh
Sum of electronic and thermal Energies -1716.460425 Eh
Sum of electronic and thermal Enthalpies -1716.459481 Eh
Sum of electronic and thermal Free Energies -1716.548720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9884 -1.8974 4.7145 7.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1733 -171.3370 -174.7100 -6.1246 4.6784 -6.7417

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