GENERAL INFO

Title: LiI4_Li_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473059
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: -1880.40887074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5029 1.9985 -0.9642 6.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3067 -242.7982 -234.7111 -1.8165 -9.7873 -3.3229

JOB |

Energies

Energy Value Units
SCF Done: -1880.40887074 Eh
Zero-point correction 0.836187 Eh
Thermal correction to Energy 0.878663 Eh
Thermal correction to Enthalpy 0.879607 Eh
Thermal correction to Gibbs Free Energy 0.764936 Eh
Sum of electronic and zero-point Energies -1879.572684 Eh
Sum of electronic and thermal Energies -1879.530208 Eh
Sum of electronic and thermal Enthalpies -1879.529263 Eh
Sum of electronic and thermal Free Energies -1879.643935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5029 1.9985 -0.9642 6.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3067 -242.7981 -234.7110 -1.8165 -9.7873 -3.3230

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