GENERAL INFO

Title: 000123495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 N 1 O 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: -293.331806873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4626 -0.6149 0.0003 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5191 -39.4572 -35.6885 -0.5634 0.0035 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -293.331766003 Eh
Zero-point correction 0.013226 Eh
Thermal correction to Energy 0.018411 Eh
Thermal correction to Enthalpy 0.019355 Eh
Thermal correction to Gibbs Free Energy -0.017005 Eh
Sum of electronic and zero-point Energies -293.318540 Eh
Sum of electronic and thermal Energies -293.313355 Eh
Sum of electronic and thermal Enthalpies -293.312411 Eh
Sum of electronic and thermal Free Energies -293.348771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4424 0.6610 -0.0003 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2999 -39.4240 -35.6886 0.1446 -0.0030 -0.0002

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