GENERAL INFO

Title: TS2c_Na_PMDETA_armout_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473072
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C31H68BN6Na
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: -1737.60607664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0346 2.3504 -0.4601 5.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8461 -254.1535 -248.3082 3.2038 -2.1253 1.2281

JOB |

Energies

Energy Value Units
SCF Done: -1737.60607664 Eh
Zero-point correction 0.991216 Eh
Thermal correction to Energy 1.038010 Eh
Thermal correction to Enthalpy 1.038954 Eh
Thermal correction to Gibbs Free Energy 0.917230 Eh
Sum of electronic and zero-point Energies -1736.614861 Eh
Sum of electronic and thermal Energies -1736.568067 Eh
Sum of electronic and thermal Enthalpies -1736.567123 Eh
Sum of electronic and thermal Free Energies -1736.688847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0346 2.3504 -0.4601 5.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8461 -254.1535 -248.3082 3.2037 -2.1252 1.2281

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