GENERAL INFO

Title: 000006488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Br 1 N 2 O 2
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: -547.235373566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6311 0.9051 3.9954 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5209 -81.1333 -87.7273 1.9412 -18.7634 -1.2479

JOB |

Energies

Energy Value Units
SCF Done: -547.235353341 Eh
Zero-point correction 0.200443 Eh
Thermal correction to Energy 0.215059 Eh
Thermal correction to Enthalpy 0.216004 Eh
Thermal correction to Gibbs Free Energy 0.157623 Eh
Sum of electronic and zero-point Energies -547.034910 Eh
Sum of electronic and thermal Energies -547.020294 Eh
Sum of electronic and thermal Enthalpies -547.019350 Eh
Sum of electronic and thermal Free Energies -547.077731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1216 -3.5921 1.7382 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8015 -84.2836 -83.0364 21.8070 -3.1634 4.3309

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