GENERAL INFO

Title: TS2_Na_PMDETA_bthp_NBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473070
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C30H55BN5NaS
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: -2035.09976934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 -4.9268 0.9741 6.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6876 -250.4635 -234.1854 -1.5081 -0.3248 1.7181

JOB |

Energies

Energy Value Units
SCF Done: -2035.09976934 Eh
Zero-point correction 0.831607 Eh
Thermal correction to Energy 0.875341 Eh
Thermal correction to Enthalpy 0.876285 Eh
Thermal correction to Gibbs Free Energy 0.755642 Eh
Sum of electronic and zero-point Energies -2034.268163 Eh
Sum of electronic and thermal Energies -2034.224429 Eh
Sum of electronic and thermal Enthalpies -2034.223484 Eh
Sum of electronic and thermal Free Energies -2034.344127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 -4.9268 0.9741 6.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6876 -250.4635 -234.1854 -1.5081 -0.3248 1.7181

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