GENERAL INFO

Title: 000128331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 2 N 3
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: -694.425258626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6170 0.1511 1.4557 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6182 -120.7105 -122.2710 -2.3036 0.0033 4.3272

JOB |

Energies

Energy Value Units
SCF Done: -694.425355536 Eh
Zero-point correction 0.256335 Eh
Thermal correction to Energy 0.274426 Eh
Thermal correction to Enthalpy 0.275370 Eh
Thermal correction to Gibbs Free Energy 0.206281 Eh
Sum of electronic and zero-point Energies -694.169021 Eh
Sum of electronic and thermal Energies -694.150930 Eh
Sum of electronic and thermal Enthalpies -694.149985 Eh
Sum of electronic and thermal Free Energies -694.219074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9966 2.9625 -2.3377 3.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5241 -120.9925 -119.9019 4.2414 2.9432 -0.7689

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