GENERAL INFO

Title: Li_PMDETA_TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473065
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C18H41LiN4
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: -936.970291680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6486 0.4694 0.6997 7.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8157 -141.3590 -144.8435 -0.8143 -0.9345 0.4472

JOB |

Energies

Energy Value Units
SCF Done: -936.970291680 Eh
Zero-point correction 0.592977 Eh
Thermal correction to Energy 0.620748 Eh
Thermal correction to Enthalpy 0.621693 Eh
Thermal correction to Gibbs Free Energy 0.538490 Eh
Sum of electronic and zero-point Energies -936.377315 Eh
Sum of electronic and thermal Energies -936.349543 Eh
Sum of electronic and thermal Enthalpies -936.348599 Eh
Sum of electronic and thermal Free Energies -936.431802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6486 0.4694 0.6997 7.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8157 -141.3590 -144.8434 -0.8143 -0.9345 0.4472

Report data Creative Commons License
This HTML file Creative Commons License