GENERAL INFO

Title: 000293203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19BrClN3
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: -1524.02407424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -6.3234 -0.0004 6.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5641 -196.8788 -155.0830 0.8440 -0.0080 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1524.02407845 Eh
Zero-point correction 0.355623 Eh
Thermal correction to Energy 0.380356 Eh
Thermal correction to Enthalpy 0.381301 Eh
Thermal correction to Gibbs Free Energy 0.297549 Eh
Sum of electronic and zero-point Energies -1523.668455 Eh
Sum of electronic and thermal Energies -1523.643722 Eh
Sum of electronic and thermal Enthalpies -1523.642778 Eh
Sum of electronic and thermal Free Energies -1523.726529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 6.3219 -0.0031 6.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7402 -197.9986 -155.0829 -2.6507 0.0192 0.0378

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