GENERAL INFO

Title: 000089599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57944
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: -376.070110572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1530 -0.9234 -1.3595 5.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5493 -68.8471 -68.2412 -4.1315 -3.3058 5.3361

JOB |

Energies

Energy Value Units
SCF Done: -376.070104224 Eh
Zero-point correction 0.115412 Eh
Thermal correction to Energy 0.124411 Eh
Thermal correction to Enthalpy 0.125355 Eh
Thermal correction to Gibbs Free Energy 0.079106 Eh
Sum of electronic and zero-point Energies -375.954692 Eh
Sum of electronic and thermal Energies -375.945693 Eh
Sum of electronic and thermal Enthalpies -375.944749 Eh
Sum of electronic and thermal Free Energies -375.990999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4467 -4.0182 1.1089 5.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0397 -75.3825 -65.9604 -2.4182 -4.7504 -1.7953

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