GENERAL INFO

Title: 000081427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 2 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: -352.018078444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2854 0.0013 0.0562 0.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5310 -79.4609 -82.4253 -0.0010 -0.0458 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -352.018078480 Eh
Zero-point correction 0.122258 Eh
Thermal correction to Energy 0.132884 Eh
Thermal correction to Enthalpy 0.133828 Eh
Thermal correction to Gibbs Free Energy 0.084106 Eh
Sum of electronic and zero-point Energies -351.895820 Eh
Sum of electronic and thermal Energies -351.885195 Eh
Sum of electronic and thermal Enthalpies -351.884250 Eh
Sum of electronic and thermal Free Energies -351.933972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.2853 0.0566 0.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4610 -63.1983 -82.4248 0.0034 0.0003 0.1042

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