GENERAL INFO

Title: 000013249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 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: -549.110858454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5984 3.0891 0.4109 4.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8319 -81.5971 -96.1125 -10.6751 -0.6406 1.9711

JOB |

Energies

Energy Value Units
SCF Done: -549.110833153 Eh
Zero-point correction 0.216432 Eh
Thermal correction to Energy 0.230005 Eh
Thermal correction to Enthalpy 0.230950 Eh
Thermal correction to Gibbs Free Energy 0.174502 Eh
Sum of electronic and zero-point Energies -548.894401 Eh
Sum of electronic and thermal Energies -548.880828 Eh
Sum of electronic and thermal Enthalpies -548.879884 Eh
Sum of electronic and thermal Free Energies -548.936331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2602 2.4045 0.2305 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4665 -75.5085 -96.2220 -3.3870 0.1738 1.8485

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