GENERAL INFO

Title: 2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C9H9Br
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -361.780529937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 2.9386 -1.3025 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6582 -68.0455 -63.3510 -4.1764 1.5829 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -361.780529937 Eh
Zero-point correction 0.152946 Eh
Thermal correction to Energy 0.162295 Eh
Thermal correction to Enthalpy 0.163239 Eh
Thermal correction to Gibbs Free Energy 0.115885 Eh
Sum of electronic and zero-point Energies -361.627584 Eh
Sum of electronic and thermal Energies -361.618235 Eh
Sum of electronic and thermal Enthalpies -361.617290 Eh
Sum of electronic and thermal Free Energies -361.664645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 2.9386 -1.3025 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6582 -68.0455 -63.3511 -4.1764 1.5829 0.0064

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