GENERAL INFO

Title: LiI2_Li_PMDETA_bthp_TMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473057
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C26H47LiN4S
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: -1643.52198477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8465 0.6648 1.0066 7.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2772 -204.2816 -197.0235 -11.7654 -1.4089 -1.4615

JOB |

Energies

Energy Value Units
SCF Done: -1643.52198477 Eh
Zero-point correction 0.713135 Eh
Thermal correction to Energy 0.748843 Eh
Thermal correction to Enthalpy 0.749788 Eh
Thermal correction to Gibbs Free Energy 0.647361 Eh
Sum of electronic and zero-point Energies -1642.808850 Eh
Sum of electronic and thermal Energies -1642.773141 Eh
Sum of electronic and thermal Enthalpies -1642.772197 Eh
Sum of electronic and thermal Free Energies -1642.874624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8465 0.6648 1.0066 7.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2771 -204.2816 -197.0235 -11.7654 -1.4089 -1.4616

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