GENERAL INFO

Title: /119 119_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476602
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H29BN4P
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: -944.823238714 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3324 -0.9708 1.7413 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6304 -101.5747 -107.1610 1.7492 0.5378 0.4496

JOB |

Energies

Energy Value Units
SCF Done: -944.823238714 Eh
Zero-point correction 0.388953 Eh
Thermal correction to Energy 0.411530 Eh
Thermal correction to Enthalpy 0.412474 Eh
Thermal correction to Gibbs Free Energy 0.337171 Eh
Sum of electronic and zero-point Energies -944.434285 Eh
Sum of electronic and thermal Energies -944.411709 Eh
Sum of electronic and thermal Enthalpies -944.410764 Eh
Sum of electronic and thermal Free Energies -944.486067 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3324 -0.9708 1.7413 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6304 -101.5747 -107.1610 1.7492 0.5378 0.4496

JOB |

Energies

Energy Value Units
SCF Done: -945.615427608 Eh

Energy Value Units
HF -945.6154276 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3051 -0.9149 1.7420 3.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7037 -102.6342 -108.2140 1.6752 0.6492 0.3462

Report data Creative Commons License
This HTML file Creative Commons License