GENERAL INFO

Title: LiI5_Li_PMDETA_bthp_NBN_bthpH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473060
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: -2586.92656207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8132 6.9005 8.6100 16.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9045 -303.5551 -288.0018 -0.9743 1.6609 2.3621

JOB |

Energies

Energy Value Units
SCF Done: -2586.92656207 Eh
Zero-point correction 0.953485 Eh
Thermal correction to Energy 1.003594 Eh
Thermal correction to Enthalpy 1.004538 Eh
Thermal correction to Gibbs Free Energy 0.872922 Eh
Sum of electronic and zero-point Energies -2585.973077 Eh
Sum of electronic and thermal Energies -2585.922968 Eh
Sum of electronic and thermal Enthalpies -2585.922024 Eh
Sum of electronic and thermal Free Energies -2586.053640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8133 6.9005 8.6100 16.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9045 -303.5551 -288.0018 -0.9743 1.6609 2.3620

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