GENERAL INFO

Title: I1_PMDETA_Na_TMP_Htoluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479518
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H49N4Na
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: -1363.19605255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9132 6.9367 -0.3253 8.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8247 -186.5756 -185.3734 3.0007 -1.1360 0.9408

JOB |

Energies

Energy Value Units
SCF Done: -1363.19605255 Eh
Zero-point correction 0.722143 Eh
Thermal correction to Energy 0.758286 Eh
Thermal correction to Enthalpy 0.759231 Eh
Thermal correction to Gibbs Free Energy 0.656008 Eh
Sum of electronic and zero-point Energies -1362.473910 Eh
Sum of electronic and thermal Energies -1362.437766 Eh
Sum of electronic and thermal Enthalpies -1362.436822 Eh
Sum of electronic and thermal Free Energies -1362.540044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9132 6.9367 -0.3252 8.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8248 -186.5756 -185.3734 3.0007 -1.1360 0.9408

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