GENERAL INFO

Title: LiI6_Li_PMDETA_bthp_NBNH_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473061
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H61BLiN5S2
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: -2586.95206709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6729 6.2290 4.1848 8.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7459 -274.3541 -285.4372 -0.8987 1.6776 5.2370

JOB |

Energies

Energy Value Units
SCF Done: -2586.95206709 Eh
Zero-point correction 0.954629 Eh
Thermal correction to Energy 1.005267 Eh
Thermal correction to Enthalpy 1.006211 Eh
Thermal correction to Gibbs Free Energy 0.872283 Eh
Sum of electronic and zero-point Energies -2585.997438 Eh
Sum of electronic and thermal Energies -2585.946800 Eh
Sum of electronic and thermal Enthalpies -2585.945856 Eh
Sum of electronic and thermal Free Energies -2586.079784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6729 6.2290 4.1848 8.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7459 -274.3540 -285.4372 -0.8988 1.6776 5.2369

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