GENERAL INFO

Title: I3_PMDETA_Na_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479525
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C16H30N3Na
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: -954.089769550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1813 1.7181 2.8866 8.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9468 -115.6239 -128.8006 2.9813 7.0051 -4.0851

JOB |

Energies

Energy Value Units
SCF Done: -954.089769550 Eh
Zero-point correction 0.447372 Eh
Thermal correction to Energy 0.471235 Eh
Thermal correction to Enthalpy 0.472180 Eh
Thermal correction to Gibbs Free Energy 0.393397 Eh
Sum of electronic and zero-point Energies -953.642397 Eh
Sum of electronic and thermal Energies -953.618534 Eh
Sum of electronic and thermal Enthalpies -953.617590 Eh
Sum of electronic and thermal Free Energies -953.696373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1813 1.7181 2.8866 8.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9468 -115.6239 -128.8006 2.9813 7.0051 -4.0851

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