GENERAL INFO

Title: 000029625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22283
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: -376.058732992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8419 1.4273 2.5441 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7101 -63.2945 -69.3910 -1.6286 11.3186 2.5581

JOB |

Energies

Energy Value Units
SCF Done: -376.058735395 Eh
Zero-point correction 0.114840 Eh
Thermal correction to Energy 0.123910 Eh
Thermal correction to Enthalpy 0.124854 Eh
Thermal correction to Gibbs Free Energy 0.078545 Eh
Sum of electronic and zero-point Energies -375.943895 Eh
Sum of electronic and thermal Energies -375.934825 Eh
Sum of electronic and thermal Enthalpies -375.933881 Eh
Sum of electronic and thermal Free Energies -375.980191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7786 -1.3837 -2.6605 4.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3242 -69.7495 -70.5943 5.5877 5.5194 -10.8927

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