GENERAL INFO

Title: I1_Na_PMDETA_TMP_bthpH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473050
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: -1798.24926030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 8.4241 1.2696 8.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5903 -206.9252 -203.6551 -8.5644 2.5018 -4.6409

JOB |

Energies

Energy Value Units
SCF Done: -1798.24926030 Eh
Zero-point correction 0.708254 Eh
Thermal correction to Energy 0.744873 Eh
Thermal correction to Enthalpy 0.745817 Eh
Thermal correction to Gibbs Free Energy 0.641226 Eh
Sum of electronic and zero-point Energies -1797.541006 Eh
Sum of electronic and thermal Energies -1797.504388 Eh
Sum of electronic and thermal Enthalpies -1797.503443 Eh
Sum of electronic and thermal Free Energies -1797.608034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 8.4241 1.2696 8.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5903 -206.9253 -203.6551 -8.5644 2.5018 -4.6409

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