GENERAL INFO

Title: Compound5_1Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4160
Program: Gaussian 16 ES64L-G16RevB.01
Author: montilla, marc
Formula: C60H76ClLiN4Ti
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3866.97828165 Eh
Zero-point correction 1.228254 Eh
Thermal correction to Energy 1.296748 Eh
Thermal correction to Enthalpy 1.297692 Eh
Thermal correction to Gibbs Free Energy 1.131263 Eh
Sum of electronic and zero-point Energies -3865.750028 Eh
Sum of electronic and thermal Energies -3865.681533 Eh
Sum of electronic and thermal Enthalpies -3865.680589 Eh
Sum of electronic and thermal Free Energies -3865.847018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8963 -6.0573 -3.7734 8.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.1413 -435.1192 -411.4493 -23.3873 -1.8730 0.2534

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