GENERAL INFO

Title: LiI1_Li_PMDETA_TMP_bthpH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473056
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: -1643.51292089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7276 -7.4097 0.9943 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0711 -203.2060 -199.8299 -9.1197 -3.1671 4.4029

JOB |

Energies

Energy Value Units
SCF Done: -1643.51292089 Eh
Zero-point correction 0.711001 Eh
Thermal correction to Energy 0.746816 Eh
Thermal correction to Enthalpy 0.747760 Eh
Thermal correction to Gibbs Free Energy 0.644570 Eh
Sum of electronic and zero-point Energies -1642.801920 Eh
Sum of electronic and thermal Energies -1642.766105 Eh
Sum of electronic and thermal Enthalpies -1642.765161 Eh
Sum of electronic and thermal Free Energies -1642.868351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7276 -7.4097 0.9943 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0710 -203.2060 -199.8299 -9.1197 -3.1671 4.4029

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