GENERAL INFO

Title: TS3c_Na_PMDETA_armour_bthp_NBN_H_bthp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473076
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: -2741.66075098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6061 -2.1731 7.5496 7.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7724 -293.0847 -299.1935 0.3905 -0.9321 -13.7729

JOB |

Energies

Energy Value Units
SCF Done: -2741.66075098 Eh
Zero-point correction 0.947944 Eh
Thermal correction to Energy 0.998954 Eh
Thermal correction to Enthalpy 0.999898 Eh
Thermal correction to Gibbs Free Energy 0.865174 Eh
Sum of electronic and zero-point Energies -2740.712807 Eh
Sum of electronic and thermal Energies -2740.661797 Eh
Sum of electronic and thermal Enthalpies -2740.660853 Eh
Sum of electronic and thermal Free Energies -2740.795577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6061 -2.1731 7.5497 7.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7725 -293.0845 -299.1935 0.3905 -0.9321 -13.7729

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