GENERAL INFO

Title: 000013430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 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: -493.731338740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8961 2.4142 -0.8156 2.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8201 -80.7871 -88.5882 0.0349 1.2537 0.0991

JOB |

Energies

Energy Value Units
SCF Done: -493.731369843 Eh
Zero-point correction 0.196182 Eh
Thermal correction to Energy 0.209661 Eh
Thermal correction to Enthalpy 0.210605 Eh
Thermal correction to Gibbs Free Energy 0.154338 Eh
Sum of electronic and zero-point Energies -493.535188 Eh
Sum of electronic and thermal Energies -493.521709 Eh
Sum of electronic and thermal Enthalpies -493.520765 Eh
Sum of electronic and thermal Free Energies -493.577032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8766 2.5288 -0.3627 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8054 -78.5670 -88.2131 0.3043 1.1924 1.0485

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