GENERAL INFO

Title: Compound5_2Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4161
Program: Gaussian 16 ES64L-G16RevB.01
Author: montilla, marc
Formula: C60H76ClLi2N4Ti
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: -3874.40798888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0452 1.1266 -4.1952 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5425 -376.0757 -376.5762 -0.1217 -7.8273 -6.3967

JOB |

Energies

Energy Value Units
SCF Done: -3874.40798888 Eh
Zero-point correction 1.230504 Eh
Thermal correction to Energy 1.300252 Eh
Thermal correction to Enthalpy 1.301196 Eh
Thermal correction to Gibbs Free Energy 1.132610 Eh
Sum of electronic and zero-point Energies -3873.177485 Eh
Sum of electronic and thermal Energies -3873.107737 Eh
Sum of electronic and thermal Enthalpies -3873.106793 Eh
Sum of electronic and thermal Free Energies -3873.275379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0452 1.1266 -4.1952 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5426 -376.0759 -376.5762 -0.1217 -7.8272 -6.3966

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