GENERAL INFO

Title: TOL_Diazo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H11N3O
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: -474.745299153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 -5.5117 2.0062 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0675 -70.3172 -56.1607 -4.9701 1.1903 -0.4250

JOB |

Energies

Energy Value Units
SCF Done: -474.745299153 Eh
Zero-point correction 0.174065 Eh
Thermal correction to Energy 0.185375 Eh
Thermal correction to Enthalpy 0.186319 Eh
Thermal correction to Gibbs Free Energy 0.136389 Eh
Sum of electronic and zero-point Energies -474.571234 Eh
Sum of electronic and thermal Energies -474.559924 Eh
Sum of electronic and thermal Enthalpies -474.558980 Eh
Sum of electronic and thermal Free Energies -474.608910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 -5.5117 2.0062 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0675 -70.3173 -56.1607 -4.9701 1.1904 -0.4250

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