GENERAL INFO

Title: 000144267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77343
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: -376.069829282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2900 -0.8258 -0.0007 2.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1550 -57.5307 -69.7205 3.6691 -0.0020 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -376.069840727 Eh
Zero-point correction 0.113976 Eh
Thermal correction to Energy 0.123545 Eh
Thermal correction to Enthalpy 0.124489 Eh
Thermal correction to Gibbs Free Energy 0.077366 Eh
Sum of electronic and zero-point Energies -375.955864 Eh
Sum of electronic and thermal Energies -375.946296 Eh
Sum of electronic and thermal Enthalpies -375.945352 Eh
Sum of electronic and thermal Free Energies -375.992475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2664 0.8883 0.0010 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0340 -57.8969 -69.7204 -5.6042 -0.0028 0.0008

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