GENERAL INFO

Title: 000284268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12BrClN4O
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: -1459.44064284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1334 -0.3605 0.0000 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2952 -159.5876 -154.8255 -14.9571 0.0041 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1459.44075788 Eh
Zero-point correction 0.263263 Eh
Thermal correction to Energy 0.283434 Eh
Thermal correction to Enthalpy 0.284378 Eh
Thermal correction to Gibbs Free Energy 0.211851 Eh
Sum of electronic and zero-point Energies -1459.177495 Eh
Sum of electronic and thermal Energies -1459.157324 Eh
Sum of electronic and thermal Enthalpies -1459.156379 Eh
Sum of electronic and thermal Free Energies -1459.228907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0780 -0.7668 0.0000 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1415 -163.4356 -154.8252 18.0088 0.0044 0.0036

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