GENERAL INFO

Title: 000137998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -181.202529073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 -1.0549 0.0000 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8708 -31.4093 -31.1204 3.1217 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -181.202522960 Eh
Zero-point correction 0.011363 Eh
Thermal correction to Energy 0.015563 Eh
Thermal correction to Enthalpy 0.016507 Eh
Thermal correction to Gibbs Free Energy -0.016863 Eh
Sum of electronic and zero-point Energies -181.191160 Eh
Sum of electronic and thermal Energies -181.186960 Eh
Sum of electronic and thermal Enthalpies -181.186016 Eh
Sum of electronic and thermal Free Energies -181.219385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 -1.6493 0.0000 1.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6748 -30.7903 -31.1205 -0.4291 0.0000 0.0000

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