GENERAL INFO

Title: Compound6_1Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4164
Program: Gaussian 16 ES64L-G16RevB.01
Author: montilla, marc
Formula: C48H52ClLiN4Ti
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -3395.51738378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8904 2.9344 7.9878 8.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6946 -344.9532 -355.2563 6.3372 6.8404 -15.6732

JOB |

Energies

Energy Value Units
SCF Done: -3395.51738378 Eh
Zero-point correction 0.881869 Eh
Thermal correction to Energy 0.936553 Eh
Thermal correction to Enthalpy 0.937497 Eh
Thermal correction to Gibbs Free Energy 0.795797 Eh
Sum of electronic and zero-point Energies -3394.635514 Eh
Sum of electronic and thermal Energies -3394.580831 Eh
Sum of electronic and thermal Enthalpies -3394.579887 Eh
Sum of electronic and thermal Free Energies -3394.721586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8904 2.9344 7.9878 8.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.6947 -344.9532 -355.2562 6.3373 6.8404 -15.6732

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