GENERAL INFO

Title: 000033758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -355.225773837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6433 -0.6553 -0.2313 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9673 -55.5246 -65.2485 7.0931 0.7136 0.3960

JOB |

Energies

Energy Value Units
SCF Done: -355.225734563 Eh
Zero-point correction 0.120895 Eh
Thermal correction to Energy 0.129946 Eh
Thermal correction to Enthalpy 0.130890 Eh
Thermal correction to Gibbs Free Energy 0.085843 Eh
Sum of electronic and zero-point Energies -355.104840 Eh
Sum of electronic and thermal Energies -355.095789 Eh
Sum of electronic and thermal Enthalpies -355.094844 Eh
Sum of electronic and thermal Free Energies -355.139891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4583 -1.4701 0.0425 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9716 -53.7205 -65.2908 -7.2311 0.1294 -0.0392

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