GENERAL INFO

Title: 000265308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18BrN3O
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: -834.191254521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7178 -4.6672 3.2473 6.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4307 -141.3901 -130.3029 -8.8164 18.5692 -4.0243

JOB |

Energies

Energy Value Units
SCF Done: -834.191256015 Eh
Zero-point correction 0.305301 Eh
Thermal correction to Energy 0.325374 Eh
Thermal correction to Enthalpy 0.326318 Eh
Thermal correction to Gibbs Free Energy 0.250589 Eh
Sum of electronic and zero-point Energies -833.885955 Eh
Sum of electronic and thermal Energies -833.865882 Eh
Sum of electronic and thermal Enthalpies -833.864938 Eh
Sum of electronic and thermal Free Energies -833.940667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3264 3.5497 3.8521 6.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8316 -146.4115 -129.2711 7.6375 -16.7849 -2.6322

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