GENERAL INFO

Title: 000248053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrCl2N3
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: -1755.05529636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6652 3.4186 0.1341 4.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7934 -158.7529 -164.9010 -18.7996 4.3228 -1.7374

JOB |

Energies

Energy Value Units
SCF Done: -1755.05535809 Eh
Zero-point correction 0.315982 Eh
Thermal correction to Energy 0.339018 Eh
Thermal correction to Enthalpy 0.339962 Eh
Thermal correction to Gibbs Free Energy 0.257647 Eh
Sum of electronic and zero-point Energies -1754.739376 Eh
Sum of electronic and thermal Energies -1754.716340 Eh
Sum of electronic and thermal Enthalpies -1754.715396 Eh
Sum of electronic and thermal Free Energies -1754.797711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8861 -3.2327 0.1735 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6195 -154.2374 -164.8489 -14.2533 -4.2137 1.7775

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