GENERAL INFO

Title: /NaB-TMP-no-ansiole Na-PMDETA-TMP-dimer-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280957
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C36H82N8Na2
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: -2183.43113598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 0.2240 -0.3441 0.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0984 -284.1579 -307.7806 9.7979 -5.1160 -13.0077

JOB |

Energies

Energy Value Units
SCF Done: -2183.43113598 Eh
Zero-point correction 1.186547 Eh
Thermal correction to Energy 1.245412 Eh
Thermal correction to Enthalpy 1.246356 Eh
Thermal correction to Gibbs Free Energy 1.096158 Eh
Sum of electronic and zero-point Energies -2182.244589 Eh
Sum of electronic and thermal Energies -2182.185724 Eh
Sum of electronic and thermal Enthalpies -2182.184780 Eh
Sum of electronic and thermal Free Energies -2182.334978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1386 0.2240 -0.3441 0.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0984 -284.1579 -307.7806 9.7979 -5.1160 -13.0077

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