GENERAL INFO

Title: 000191906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -377.538080682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7891 4.4772 2.0174 4.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6230 -69.1790 -66.3123 -5.3700 1.7662 1.2246

JOB |

Energies

Energy Value Units
SCF Done: -377.538170253 Eh
Zero-point correction 0.154305 Eh
Thermal correction to Energy 0.163918 Eh
Thermal correction to Enthalpy 0.164862 Eh
Thermal correction to Gibbs Free Energy 0.118857 Eh
Sum of electronic and zero-point Energies -377.383865 Eh
Sum of electronic and thermal Energies -377.374252 Eh
Sum of electronic and thermal Enthalpies -377.373308 Eh
Sum of electronic and thermal Free Energies -377.419313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6200 1.4215 -4.4818 4.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6085 -62.3173 -69.7531 3.8374 6.7325 -1.5142

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