GENERAL INFO

Title: 000030634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 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: -644.155767719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2306 -0.7859 2.1385 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9909 -81.4205 -99.7909 0.3373 -5.4865 -0.2344

JOB |

Energies

Energy Value Units
SCF Done: -644.155811320 Eh
Zero-point correction 0.207975 Eh
Thermal correction to Energy 0.222355 Eh
Thermal correction to Enthalpy 0.223299 Eh
Thermal correction to Gibbs Free Energy 0.166558 Eh
Sum of electronic and zero-point Energies -643.947837 Eh
Sum of electronic and thermal Energies -643.933457 Eh
Sum of electronic and thermal Enthalpies -643.932512 Eh
Sum of electronic and thermal Free Energies -643.989253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 -0.9695 2.1872 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2444 -81.4688 -99.9476 3.1415 -8.1110 0.6542

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