GENERAL INFO

Title: 000190582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 1
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: -569.973343640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8622 -0.5342 -2.3358 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6782 -94.7375 -100.9494 -11.9567 -3.2607 -5.7412

JOB |

Energies

Energy Value Units
SCF Done: -569.973323377 Eh
Zero-point correction 0.214976 Eh
Thermal correction to Energy 0.226994 Eh
Thermal correction to Enthalpy 0.227938 Eh
Thermal correction to Gibbs Free Energy 0.175778 Eh
Sum of electronic and zero-point Energies -569.758348 Eh
Sum of electronic and thermal Energies -569.746330 Eh
Sum of electronic and thermal Enthalpies -569.745386 Eh
Sum of electronic and thermal Free Energies -569.797546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 1.5520 2.2420 3.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7107 -87.8453 -97.5484 11.3912 1.5506 -4.2367

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