GENERAL INFO

Title: 000250067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17BrN4O
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: -1040.43305578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1482 2.8513 -0.3550 6.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9277 -145.3411 -149.8697 8.1391 6.3587 2.2927

JOB |

Energies

Energy Value Units
SCF Done: -1040.43297939 Eh
Zero-point correction 0.321540 Eh
Thermal correction to Energy 0.343816 Eh
Thermal correction to Enthalpy 0.344760 Eh
Thermal correction to Gibbs Free Energy 0.264199 Eh
Sum of electronic and zero-point Energies -1040.111439 Eh
Sum of electronic and thermal Energies -1040.089164 Eh
Sum of electronic and thermal Enthalpies -1040.088220 Eh
Sum of electronic and thermal Free Energies -1040.168780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2317 2.6365 0.5244 6.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5075 -146.5540 -149.6424 5.0026 8.3728 3.1451

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