GENERAL INFO

Title: 000193844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Br 1 Cl 1 N 1
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: -1415.83133306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1926 1.6131 -0.0870 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5969 -168.1401 -168.7130 11.0412 2.1946 -0.9820

JOB |

Energies

Energy Value Units
SCF Done: -1415.83131602 Eh
Zero-point correction 0.369468 Eh
Thermal correction to Energy 0.394079 Eh
Thermal correction to Enthalpy 0.395024 Eh
Thermal correction to Gibbs Free Energy 0.310842 Eh
Sum of electronic and zero-point Energies -1415.461848 Eh
Sum of electronic and thermal Energies -1415.437237 Eh
Sum of electronic and thermal Enthalpies -1415.436292 Eh
Sum of electronic and thermal Free Energies -1415.520474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 1.6847 0.0504 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5690 -166.4961 -169.3205 -11.8836 4.2475 1.3770

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