GENERAL INFO

Title: Licat_dimer_Li_PMDETA_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473067
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C34H56Li2N6S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -2468.89382327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 0.2238 -1.1327 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8272 -257.9027 -266.3103 35.2895 -2.9459 2.0900

JOB |

Energies

Energy Value Units
SCF Done: -2468.89382327 Eh
Zero-point correction 0.876189 Eh
Thermal correction to Energy 0.924944 Eh
Thermal correction to Enthalpy 0.925889 Eh
Thermal correction to Gibbs Free Energy 0.793049 Eh
Sum of electronic and zero-point Energies -2468.017634 Eh
Sum of electronic and thermal Energies -2467.968879 Eh
Sum of electronic and thermal Enthalpies -2467.967935 Eh
Sum of electronic and thermal Free Energies -2468.100774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 0.2238 -1.1327 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8272 -257.9027 -266.3103 35.2895 -2.9460 2.0901

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