GENERAL INFO

Title: Compound4_2Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4167
Program: Gaussian 16 ES64L-G16RevB.01
Author: montilla, marc
Formula: C48H52ClLi2N4Ti
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3402.91626469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 -2.5364 4.2553 4.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7390 -287.1689 -293.8581 14.8137 -2.8065 -4.8287

JOB |

Energies

Energy Value Units
SCF Done: -3402.91626469 Eh
Zero-point correction 0.882708 Eh
Thermal correction to Energy 0.940231 Eh
Thermal correction to Enthalpy 0.941175 Eh
Thermal correction to Gibbs Free Energy 0.788973 Eh
Sum of electronic and zero-point Energies -3402.033557 Eh
Sum of electronic and thermal Energies -3401.976034 Eh
Sum of electronic and thermal Enthalpies -3401.975090 Eh
Sum of electronic and thermal Free Energies -3402.127292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 -2.5364 4.2553 4.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7389 -287.1688 -293.8581 14.8136 -2.8065 -4.8286

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