GENERAL INFO

Title: Compound3_1Li
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4162
Program: Gaussian 16 ES64L-G16RevB.01
Author: montilla, marc
Formula: C60H76ClLiN4Ti
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: -3866.99685704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5345 -1.5323 -1.4159 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5264 -419.8090 -421.1615 -5.8991 12.4746 -4.4541

JOB |

Energies

Energy Value Units
SCF Done: -3866.99685704 Eh
Zero-point correction 1.226365 Eh
Thermal correction to Energy 1.295863 Eh
Thermal correction to Enthalpy 1.296807 Eh
Thermal correction to Gibbs Free Energy 1.123775 Eh
Sum of electronic and zero-point Energies -3865.770492 Eh
Sum of electronic and thermal Energies -3865.700994 Eh
Sum of electronic and thermal Enthalpies -3865.700050 Eh
Sum of electronic and thermal Free Energies -3865.873082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5345 -1.5323 -1.4159 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5265 -419.8090 -421.1614 -5.8991 12.4746 -4.4541

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