GENERAL INFO

Title: 000069353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -273.487123121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 2.2399 0.0000 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1202 -60.5781 -66.9050 -3.3112 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -273.487123170 Eh
Zero-point correction 0.066482 Eh
Thermal correction to Energy 0.073754 Eh
Thermal correction to Enthalpy 0.074698 Eh
Thermal correction to Gibbs Free Energy 0.032031 Eh
Sum of electronic and zero-point Energies -273.420641 Eh
Sum of electronic and thermal Energies -273.413369 Eh
Sum of electronic and thermal Enthalpies -273.412425 Eh
Sum of electronic and thermal Free Energies -273.455092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4742 2.2494 0.0000 2.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0985 -60.5242 -66.9050 -3.3437 0.0001 -0.0001

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