GENERAL INFO

Title: 000068839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 N 2 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: -625.468106014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0041 4.8668 0.0097 8.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8225 -94.2167 -103.2814 -8.5776 -0.3002 -0.1926

JOB |

Energies

Energy Value Units
SCF Done: -625.468077293 Eh
Zero-point correction 0.241286 Eh
Thermal correction to Energy 0.257284 Eh
Thermal correction to Enthalpy 0.258229 Eh
Thermal correction to Gibbs Free Energy 0.193965 Eh
Sum of electronic and zero-point Energies -625.226791 Eh
Sum of electronic and thermal Energies -625.210793 Eh
Sum of electronic and thermal Enthalpies -625.209849 Eh
Sum of electronic and thermal Free Energies -625.274112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2677 4.4641 0.0079 8.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3138 -94.5597 -103.2820 -14.1277 -0.2912 -0.2155

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