GENERAL INFO

Title: 000243983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12BrN3O2
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: -943.713483337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3870 1.7427 3.0076 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5271 -151.4991 -133.1812 -10.7790 -10.4985 -4.8028

JOB |

Energies

Energy Value Units
SCF Done: -943.713498190 Eh
Zero-point correction 0.248016 Eh
Thermal correction to Energy 0.266730 Eh
Thermal correction to Enthalpy 0.267674 Eh
Thermal correction to Gibbs Free Energy 0.195179 Eh
Sum of electronic and zero-point Energies -943.465483 Eh
Sum of electronic and thermal Energies -943.446768 Eh
Sum of electronic and thermal Enthalpies -943.445824 Eh
Sum of electronic and thermal Free Energies -943.518319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9059 2.6766 2.6427 4.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9209 -154.4993 -133.1316 -16.5809 -12.2943 -1.2615

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