GENERAL INFO

Title: /101 101_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476210
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BCl2N3
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: -1423.67659552 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 -0.0001 -2.7949 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2789 -87.8436 -110.4609 -0.0009 -7.7209 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1423.67659552 Eh
Zero-point correction 0.247990 Eh
Thermal correction to Energy 0.265392 Eh
Thermal correction to Enthalpy 0.266336 Eh
Thermal correction to Gibbs Free Energy 0.201241 Eh
Sum of electronic and zero-point Energies -1423.428606 Eh
Sum of electronic and thermal Energies -1423.411203 Eh
Sum of electronic and thermal Enthalpies -1423.410259 Eh
Sum of electronic and thermal Free Energies -1423.475355 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 -0.0001 -2.7949 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2789 -87.8436 -110.4609 -0.0009 -7.7209 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1424.53762044 Eh

Energy Value Units
HF -1424.5376204 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3486 -0.0001 -2.6081 3.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1450 -88.6183 -110.9575 -0.0009 -7.5939 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License