GENERAL INFO

Title: 000086996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -376.071197275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8625 0.0015 2.3193 3.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3610 -58.9022 -69.5347 -0.0030 4.9270 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -376.071188985 Eh
Zero-point correction 0.115410 Eh
Thermal correction to Energy 0.124425 Eh
Thermal correction to Enthalpy 0.125369 Eh
Thermal correction to Gibbs Free Energy 0.078951 Eh
Sum of electronic and zero-point Energies -375.955779 Eh
Sum of electronic and thermal Energies -375.946764 Eh
Sum of electronic and thermal Enthalpies -375.945820 Eh
Sum of electronic and thermal Free Energies -375.992238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 0.0016 2.6867 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5525 -58.9023 -67.7508 -0.0049 -1.1269 -0.0031

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