GENERAL INFO

Title: 000245934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6BrN
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: -299.967854790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6795 2.2095 -1.8142 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6579 -54.8335 -57.2459 5.6343 5.5635 0.9385

JOB |

Energies

Energy Value Units
SCF Done: -299.967873383 Eh
Zero-point correction 0.105110 Eh
Thermal correction to Energy 0.112240 Eh
Thermal correction to Enthalpy 0.113185 Eh
Thermal correction to Gibbs Free Energy 0.071375 Eh
Sum of electronic and zero-point Energies -299.862764 Eh
Sum of electronic and thermal Energies -299.855633 Eh
Sum of electronic and thermal Enthalpies -299.854689 Eh
Sum of electronic and thermal Free Energies -299.896499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 2.0533 1.8989 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2568 -54.5568 -55.6358 -8.0345 2.1110 -1.4857

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