GENERAL INFO

Title: LiI3_Li_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473058
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BLiN5S
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: -1880.36561879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 4.7922 -2.3399 6.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6156 -244.1628 -227.8647 -9.6267 -7.6396 4.1256

JOB |

Energies

Energy Value Units
SCF Done: -1880.36561879 Eh
Zero-point correction 0.834815 Eh
Thermal correction to Energy 0.878198 Eh
Thermal correction to Enthalpy 0.879142 Eh
Thermal correction to Gibbs Free Energy 0.759968 Eh
Sum of electronic and zero-point Energies -1879.530804 Eh
Sum of electronic and thermal Energies -1879.487421 Eh
Sum of electronic and thermal Enthalpies -1879.486477 Eh
Sum of electronic and thermal Free Energies -1879.605651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 4.7923 -2.3398 6.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6157 -244.1629 -227.8647 -9.6267 -7.6397 4.1255

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