GENERAL INFO

Title: /110 110_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476403
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H34BN4O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1443.08462474 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 2.1519 2.7870 5.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2173 -203.1922 -213.4919 1.9611 0.3881 -5.5419

JOB |

Energies

Energy Value Units
SCF Done: -1443.08462474 Eh
Zero-point correction 0.579028 Eh
Thermal correction to Energy 0.610689 Eh
Thermal correction to Enthalpy 0.611633 Eh
Thermal correction to Gibbs Free Energy 0.514389 Eh
Sum of electronic and zero-point Energies -1442.505597 Eh
Sum of electronic and thermal Energies -1442.473936 Eh
Sum of electronic and thermal Enthalpies -1442.472992 Eh
Sum of electronic and thermal Free Energies -1442.570236 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 2.1519 2.7870 5.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2173 -203.1921 -213.4919 1.9611 0.3881 -5.5419

JOB |

Energies

Energy Value Units
SCF Done: -1444.61701084 Eh

Energy Value Units
HF -1444.6170108 Eh

Spin

S^2

S**2 before annihilation = 0.7638

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5741 2.2628 2.5730 4.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8401 -204.1149 -214.6793 1.5122 0.6165 -5.7855

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