GENERAL INFO

Title: Compound6_2Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4165
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: -3402.95733330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0832 -1.9716 -2.5638 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9349 -295.7723 -318.0074 0.1842 1.4133 0.1396

JOB |

Energies

Energy Value Units
SCF Done: -3402.95733330 Eh
Zero-point correction 0.885161 Eh
Thermal correction to Energy 0.940954 Eh
Thermal correction to Enthalpy 0.941898 Eh
Thermal correction to Gibbs Free Energy 0.798053 Eh
Sum of electronic and zero-point Energies -3402.072172 Eh
Sum of electronic and thermal Energies -3402.016379 Eh
Sum of electronic and thermal Enthalpies -3402.015435 Eh
Sum of electronic and thermal Free Energies -3402.159280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0832 -1.9715 -2.5638 3.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9349 -295.7723 -318.0074 0.1843 1.4133 0.1395

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