GENERAL INFO

Title: Na_PMDETA_TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473068
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C18H41N4Na
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: -1091.69626657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2524 0.6277 0.1296 9.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6010 -144.0685 -147.9193 0.4512 -1.5569 -0.9846

JOB |

Energies

Energy Value Units
SCF Done: -1091.69626657 Eh
Zero-point correction 0.590407 Eh
Thermal correction to Energy 0.619183 Eh
Thermal correction to Enthalpy 0.620127 Eh
Thermal correction to Gibbs Free Energy 0.532844 Eh
Sum of electronic and zero-point Energies -1091.105860 Eh
Sum of electronic and thermal Energies -1091.077084 Eh
Sum of electronic and thermal Enthalpies -1091.076139 Eh
Sum of electronic and thermal Free Energies -1091.163422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2524 0.6277 0.1296 9.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6009 -144.0685 -147.9193 0.4512 -1.5569 -0.9846

Report data Creative Commons License
This HTML file Creative Commons License