GENERAL INFO

Title: 000137470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 1 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: -341.604375154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 -0.0006 -0.0008 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2602 -61.2633 -61.2566 -0.0031 -0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -341.604425248 Eh
Zero-point correction 0.180942 Eh
Thermal correction to Energy 0.189206 Eh
Thermal correction to Enthalpy 0.190150 Eh
Thermal correction to Gibbs Free Energy 0.147067 Eh
Sum of electronic and zero-point Energies -341.423483 Eh
Sum of electronic and thermal Energies -341.415220 Eh
Sum of electronic and thermal Enthalpies -341.414276 Eh
Sum of electronic and thermal Free Energies -341.457358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9416 -0.0002 0.0002 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0073 -61.2566 -61.2632 -0.0050 -0.0007 -0.0001

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