GENERAL INFO

Title: 000256093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Br2N3
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: -731.293141723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7875 -2.6111 -1.0018 8.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9232 -147.2898 -131.3344 6.8998 4.6713 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -731.293125419 Eh
Zero-point correction 0.238359 Eh
Thermal correction to Energy 0.257896 Eh
Thermal correction to Enthalpy 0.258840 Eh
Thermal correction to Gibbs Free Energy 0.184681 Eh
Sum of electronic and zero-point Energies -731.054766 Eh
Sum of electronic and thermal Energies -731.035230 Eh
Sum of electronic and thermal Enthalpies -731.034285 Eh
Sum of electronic and thermal Free Energies -731.108445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0181 -1.8882 -0.7698 8.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5373 -145.5553 -130.7615 5.0951 2.5613 -0.1105

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