GENERAL INFO

Title: 000261098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15BrClN3O
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: -1558.75479790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4390 -2.5529 1.1073 5.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0448 -184.1731 -173.8058 18.0543 0.1443 3.6311

JOB |

Energies

Energy Value Units
SCF Done: -1558.75478542 Eh
Zero-point correction 0.311623 Eh
Thermal correction to Energy 0.334921 Eh
Thermal correction to Enthalpy 0.335865 Eh
Thermal correction to Gibbs Free Energy 0.255751 Eh
Sum of electronic and zero-point Energies -1558.443162 Eh
Sum of electronic and thermal Energies -1558.419864 Eh
Sum of electronic and thermal Enthalpies -1558.418920 Eh
Sum of electronic and thermal Free Energies -1558.499034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6518 2.1976 -0.9903 5.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9400 -180.2824 -172.8962 -18.1923 -2.8793 2.4574

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