GENERAL INFO

Title: 000142960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -378.627349867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8293 0.4446 2.0986 3.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3835 -66.3567 -64.9375 2.3627 -2.1090 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -378.627344197 Eh
Zero-point correction 0.170339 Eh
Thermal correction to Energy 0.182130 Eh
Thermal correction to Enthalpy 0.183074 Eh
Thermal correction to Gibbs Free Energy 0.133087 Eh
Sum of electronic and zero-point Energies -378.457005 Eh
Sum of electronic and thermal Energies -378.445215 Eh
Sum of electronic and thermal Enthalpies -378.444270 Eh
Sum of electronic and thermal Free Energies -378.494257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6253 -1.5273 1.8387 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9693 -70.2320 -65.1894 0.8226 -0.3014 3.0431

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