GENERAL INFO

Title: I2_PMDETA_Na_toluene_TMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479516
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C25H49N4Na
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: -1363.19100457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 7.8667 -1.8700 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4091 -197.6650 -187.2693 -14.8390 0.3994 5.8659

JOB |

Energies

Energy Value Units
SCF Done: -1363.19100457 Eh
Zero-point correction 0.724467 Eh
Thermal correction to Energy 0.759970 Eh
Thermal correction to Enthalpy 0.760915 Eh
Thermal correction to Gibbs Free Energy 0.659988 Eh
Sum of electronic and zero-point Energies -1362.466538 Eh
Sum of electronic and thermal Energies -1362.431034 Eh
Sum of electronic and thermal Enthalpies -1362.430090 Eh
Sum of electronic and thermal Free Energies -1362.531017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 7.8667 -1.8700 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4091 -197.6650 -187.2693 -14.8390 0.3993 5.8659

Report data Creative Commons License
This HTML file Creative Commons License