GENERAL INFO

Title: 000025764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -471.799072779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0817 0.1459 -1.6456 6.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1177 -79.9050 -78.0132 1.2427 -4.8481 -4.6525

JOB |

Energies

Energy Value Units
SCF Done: -471.799086028 Eh
Zero-point correction 0.180804 Eh
Thermal correction to Energy 0.193469 Eh
Thermal correction to Enthalpy 0.194413 Eh
Thermal correction to Gibbs Free Energy 0.139759 Eh
Sum of electronic and zero-point Energies -471.618282 Eh
Sum of electronic and thermal Energies -471.605617 Eh
Sum of electronic and thermal Enthalpies -471.604673 Eh
Sum of electronic and thermal Free Energies -471.659327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0828 -1.5497 -0.5655 6.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2211 -74.3974 -83.7329 5.9941 1.5428 -1.3475

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