GENERAL INFO

Title: 000212326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16BrClN2O2
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: -1427.56259732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 0.0287 1.3228 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2910 -151.9777 -155.5884 -10.2371 9.3268 18.2373

JOB |

Energies

Energy Value Units
SCF Done: -1427.56258323 Eh
Zero-point correction 0.301394 Eh
Thermal correction to Energy 0.322596 Eh
Thermal correction to Enthalpy 0.323540 Eh
Thermal correction to Gibbs Free Energy 0.249464 Eh
Sum of electronic and zero-point Energies -1427.261189 Eh
Sum of electronic and thermal Energies -1427.239987 Eh
Sum of electronic and thermal Enthalpies -1427.239043 Eh
Sum of electronic and thermal Free Energies -1427.313120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1421 -0.9012 0.5151 1.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1870 -157.6222 -140.1879 -12.9636 -9.8228 -9.5110

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