GENERAL INFO

Title: 000058280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -357.596594332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 0.9915 0.0549 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0336 -63.4593 -65.6487 2.4350 6.5166 -1.0417

JOB |

Energies

Energy Value Units
SCF Done: -357.596689968 Eh
Zero-point correction 0.161926 Eh
Thermal correction to Energy 0.173387 Eh
Thermal correction to Enthalpy 0.174331 Eh
Thermal correction to Gibbs Free Energy 0.122201 Eh
Sum of electronic and zero-point Energies -357.434764 Eh
Sum of electronic and thermal Energies -357.423303 Eh
Sum of electronic and thermal Enthalpies -357.422359 Eh
Sum of electronic and thermal Free Energies -357.474489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6111 -0.1385 -1.0980 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7912 -62.8578 -63.3136 7.7623 0.7815 0.1501

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