GENERAL INFO

Title: TS3d_Na_PMDETA_TMP_NBN_H_TMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473077
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C39H74BN6NaS
Calculation type: Geometry optimization TS
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: -2444.18988625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8133 5.8072 3.3373 8.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4238 -306.8828 -301.1166 8.8029 1.4671 -4.5681

JOB |

Energies

Energy Value Units
SCF Done: -2444.18988625 Eh
Zero-point correction 1.106211 Eh
Thermal correction to Energy 1.160672 Eh
Thermal correction to Enthalpy 1.161616 Eh
Thermal correction to Gibbs Free Energy 1.023081 Eh
Sum of electronic and zero-point Energies -2443.083675 Eh
Sum of electronic and thermal Energies -2443.029214 Eh
Sum of electronic and thermal Enthalpies -2443.028270 Eh
Sum of electronic and thermal Free Energies -2443.166805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8133 5.8072 3.3374 8.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.4238 -306.8828 -301.1166 8.8029 1.4671 -4.5681

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