GENERAL INFO

Title: 000088888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 Cl 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: -759.356616583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3414 0.4870 -0.0006 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5791 -63.2232 -73.3457 -2.3603 -0.0036 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -759.356553551 Eh
Zero-point correction 0.095461 Eh
Thermal correction to Energy 0.104179 Eh
Thermal correction to Enthalpy 0.105123 Eh
Thermal correction to Gibbs Free Energy 0.060585 Eh
Sum of electronic and zero-point Energies -759.261093 Eh
Sum of electronic and thermal Energies -759.252374 Eh
Sum of electronic and thermal Enthalpies -759.251430 Eh
Sum of electronic and thermal Free Energies -759.295968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1857 -1.3694 0.0002 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1029 -63.6426 -73.3454 -0.2637 0.0012 -0.0006

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