GENERAL INFO

Title: cat_dimer_Na_PMDETA_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473079
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C34H56N6Na2S2
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: -2778.37440357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 -0.1773 1.6018 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3465 -254.8116 -273.2243 -11.6509 -6.9325 -1.8430

JOB |

Energies

Energy Value Units
SCF Done: -2778.37440357 Eh
Zero-point correction 0.871635 Eh
Thermal correction to Energy 0.922401 Eh
Thermal correction to Enthalpy 0.923345 Eh
Thermal correction to Gibbs Free Energy 0.784179 Eh
Sum of electronic and zero-point Energies -2777.502768 Eh
Sum of electronic and thermal Energies -2777.452003 Eh
Sum of electronic and thermal Enthalpies -2777.451059 Eh
Sum of electronic and thermal Free Energies -2777.590225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 -0.1773 1.6018 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3465 -254.8116 -273.2243 -11.6509 -6.9326 -1.8430

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