GENERAL INFO

Title: /121 121_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476651
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H28BNO3P
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: -1348.20807200 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7091 -2.3107 4.5341 5.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3564 -143.9633 -150.1129 2.0675 0.9579 -0.9269

JOB |

Energies

Energy Value Units
SCF Done: -1348.20807200 Eh
Zero-point correction 0.435417 Eh
Thermal correction to Energy 0.463006 Eh
Thermal correction to Enthalpy 0.463950 Eh
Thermal correction to Gibbs Free Energy 0.374204 Eh
Sum of electronic and zero-point Energies -1347.772655 Eh
Sum of electronic and thermal Energies -1347.745066 Eh
Sum of electronic and thermal Enthalpies -1347.744122 Eh
Sum of electronic and thermal Free Energies -1347.833868 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7091 -2.3107 4.5341 5.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3565 -143.9634 -150.1129 2.0675 0.9579 -0.9269

JOB |

Energies

Energy Value Units
SCF Done: -1349.44879221 Eh

Energy Value Units
HF -1349.4487922 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 2.2676 4.3244 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4124 -142.7255 -150.1836 0.0001 -2.3400 -0.3947

Report data Creative Commons License
This HTML file Creative Commons License