GENERAL INFO

Title: 000023289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -662.330206331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8173 -3.9829 0.9150 5.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4397 -88.3601 -108.1526 13.9928 -7.0347 2.8891

JOB |

Energies

Energy Value Units
SCF Done: -662.330218170 Eh
Zero-point correction 0.226750 Eh
Thermal correction to Energy 0.242369 Eh
Thermal correction to Enthalpy 0.243313 Eh
Thermal correction to Gibbs Free Energy 0.181458 Eh
Sum of electronic and zero-point Energies -662.103468 Eh
Sum of electronic and thermal Energies -662.087849 Eh
Sum of electronic and thermal Enthalpies -662.086905 Eh
Sum of electronic and thermal Free Energies -662.148760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6610 4.1258 0.9219 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8434 -89.4512 -106.2125 9.6978 8.1638 0.9001

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