GENERAL INFO

Title: I3_heterotrimer_2PMDETA_3Na_1toluene_2TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479514
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C43H89N8Na3
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: -2616.63725953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6589 4.7417 0.0673 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5263 -349.2187 -344.1484 11.0400 -3.0161 -17.7461

JOB |

Energies

Energy Value Units
SCF Done: -2616.63725953 Eh
Zero-point correction 1.303057 Eh
Thermal correction to Energy 1.371153 Eh
Thermal correction to Enthalpy 1.372097 Eh
Thermal correction to Gibbs Free Energy 1.200855 Eh
Sum of electronic and zero-point Energies -2615.334202 Eh
Sum of electronic and thermal Energies -2615.266107 Eh
Sum of electronic and thermal Enthalpies -2615.265163 Eh
Sum of electronic and thermal Free Energies -2615.436404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6589 4.7417 0.0673 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5263 -349.2187 -344.1483 11.0401 -3.0161 -17.7461

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