GENERAL INFO

Title: TS3_Na_PMDETA_bthp_NBN_H_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473074
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: -2741.67238873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4273 5.6650 7.6269 10.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3952 -300.7430 -291.3939 4.9882 2.2091 -3.9509

JOB |

Energies

Energy Value Units
SCF Done: -2741.67238873 Eh
Zero-point correction 0.948089 Eh
Thermal correction to Energy 0.998697 Eh
Thermal correction to Enthalpy 0.999641 Eh
Thermal correction to Gibbs Free Energy 0.867155 Eh
Sum of electronic and zero-point Energies -2740.724300 Eh
Sum of electronic and thermal Energies -2740.673692 Eh
Sum of electronic and thermal Enthalpies -2740.672747 Eh
Sum of electronic and thermal Free Energies -2740.805234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4273 5.6650 7.6269 10.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3952 -300.7429 -291.3939 4.9882 2.2091 -3.9509

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