GENERAL INFO

Title: 000123304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 N 1 O 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -143.136410358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3473 0.0922 0.0000 1.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7601 -26.8780 -25.0858 0.8409 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -143.136355583 Eh
Zero-point correction 0.005502 Eh
Thermal correction to Energy 0.009004 Eh
Thermal correction to Enthalpy 0.009948 Eh
Thermal correction to Gibbs Free Energy -0.021199 Eh
Sum of electronic and zero-point Energies -143.130854 Eh
Sum of electronic and thermal Energies -143.127351 Eh
Sum of electronic and thermal Enthalpies -143.126407 Eh
Sum of electronic and thermal Free Energies -143.157554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -1.3498 0.0000 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0521 -24.1014 -25.0858 -0.7949 0.0000 0.0000

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