GENERAL INFO

Title: /figure_1 cat-li
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
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: -936.970290544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6508 0.4676 0.7023 7.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8295 -141.3655 -144.8335 -0.8302 -0.9265 0.4522

JOB |

Energies

Energy Value Units
SCF Done: -936.970290544 Eh
Zero-point correction 0.593035 Eh
Thermal correction to Energy 0.620777 Eh
Thermal correction to Enthalpy 0.621721 Eh
Thermal correction to Gibbs Free Energy 0.538641 Eh
Sum of electronic and zero-point Energies -936.377256 Eh
Sum of electronic and thermal Energies -936.349514 Eh
Sum of electronic and thermal Enthalpies -936.348570 Eh
Sum of electronic and thermal Free Energies -936.431649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6508 0.4676 0.7023 7.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8295 -141.3655 -144.8335 -0.8302 -0.9265 0.4522

Report data Creative Commons License
This HTML file Creative Commons License