GENERAL INFO

Title: 000026364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -177.324350289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2791 0.7469 0.0000 0.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1634 -31.7219 -31.7763 -3.2720 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -177.324324794 Eh
Zero-point correction 0.010584 Eh
Thermal correction to Energy 0.014791 Eh
Thermal correction to Enthalpy 0.015736 Eh
Thermal correction to Gibbs Free Energy -0.017694 Eh
Sum of electronic and zero-point Energies -177.313741 Eh
Sum of electronic and thermal Energies -177.309533 Eh
Sum of electronic and thermal Enthalpies -177.308589 Eh
Sum of electronic and thermal Free Energies -177.342019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 0.4458 0.0000 0.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2327 -31.5845 -31.7765 -2.3241 0.0000 0.0000

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