GENERAL INFO

Title: Na-toluene-TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197566
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C16H26NNa
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -842.240010456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3686 -0.9642 -0.3704 8.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1783 -108.9916 -111.7671 -2.3154 2.3026 -0.2370

JOB |

Energies

Energy Value Units
SCF Done: -842.240010456 Eh
Zero-point correction 0.390175 Eh
Thermal correction to Energy 0.410800 Eh
Thermal correction to Enthalpy 0.411744 Eh
Thermal correction to Gibbs Free Energy 0.339294 Eh
Sum of electronic and zero-point Energies -841.849835 Eh
Sum of electronic and thermal Energies -841.829211 Eh
Sum of electronic and thermal Enthalpies -841.828267 Eh
Sum of electronic and thermal Free Energies -841.900717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3686 -0.9642 -0.3704 8.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1783 -108.9916 -111.7671 -2.3154 2.3026 -0.2370

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