GENERAL INFO

Title: I2_Na_PMDETA_bthp_TMPH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473051
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C26H47N4NaS
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: -1798.26116819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 5.5842 1.8016 8.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7856 -196.5669 -201.9776 1.1959 2.6173 -2.9437

JOB |

Energies

Energy Value Units
SCF Done: -1798.26116819 Eh
Zero-point correction 0.710669 Eh
Thermal correction to Energy 0.747441 Eh
Thermal correction to Enthalpy 0.748386 Eh
Thermal correction to Gibbs Free Energy 0.642977 Eh
Sum of electronic and zero-point Energies -1797.550499 Eh
Sum of electronic and thermal Energies -1797.513727 Eh
Sum of electronic and thermal Enthalpies -1797.512783 Eh
Sum of electronic and thermal Free Energies -1797.618192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 5.5842 1.8016 8.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7855 -196.5669 -201.9776 1.1959 2.6174 -2.9438

Report data Creative Commons License
This HTML file Creative Commons License