GENERAL INFO

Title: 000129154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -721.418316146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 -3.6033 -0.0022 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9707 -99.4275 -110.4815 -11.4865 -0.0077 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -721.418375206 Eh
Zero-point correction 0.244805 Eh
Thermal correction to Energy 0.259905 Eh
Thermal correction to Enthalpy 0.260849 Eh
Thermal correction to Gibbs Free Energy 0.201280 Eh
Sum of electronic and zero-point Energies -721.173570 Eh
Sum of electronic and thermal Energies -721.158471 Eh
Sum of electronic and thermal Enthalpies -721.157526 Eh
Sum of electronic and thermal Free Energies -721.217095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 -3.5492 0.0001 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3727 -92.7031 -110.4796 6.9747 -0.0008 -0.0002

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