GENERAL INFO

Title: TS3b_Na_PMDETA_bthp_NBN_NtBu_NTMP_coordinated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473075
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C38H61BN5NaS2
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: -2741.65278203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9169 -5.2252 -1.1353 9.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9022 -294.7774 -297.8565 11.3893 -5.6469 -5.8809

JOB |

Energies

Energy Value Units
SCF Done: -2741.65278203 Eh
Zero-point correction 0.948684 Eh
Thermal correction to Energy 0.999081 Eh
Thermal correction to Enthalpy 1.000026 Eh
Thermal correction to Gibbs Free Energy 0.867006 Eh
Sum of electronic and zero-point Energies -2740.704098 Eh
Sum of electronic and thermal Energies -2740.653701 Eh
Sum of electronic and thermal Enthalpies -2740.652756 Eh
Sum of electronic and thermal Free Energies -2740.785776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9169 -5.2252 -1.1353 9.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9023 -294.7774 -297.8565 11.3893 -5.6469 -5.8809

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