GENERAL INFO

Title: /114 114_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476473
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BCl3N4
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: -2168.02690768 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6208 -2.1116 -3.1312 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4271 -147.5474 -161.2839 9.4649 5.4726 -1.9003

JOB |

Energies

Energy Value Units
SCF Done: -2168.02690768 Eh
Zero-point correction 0.315998 Eh
Thermal correction to Energy 0.338337 Eh
Thermal correction to Enthalpy 0.339281 Eh
Thermal correction to Gibbs Free Energy 0.262147 Eh
Sum of electronic and zero-point Energies -2167.710910 Eh
Sum of electronic and thermal Energies -2167.688571 Eh
Sum of electronic and thermal Enthalpies -2167.687626 Eh
Sum of electronic and thermal Free Energies -2167.764761 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6208 -2.1116 -3.1312 5.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4271 -147.5474 -161.2839 9.4649 5.4726 -1.9003

JOB |

Energies

Energy Value Units
SCF Done: -2169.34601819 Eh

Energy Value Units
HF -2169.3460182 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8181 -2.2006 -3.0163 5.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2590 -148.5448 -161.9815 10.1098 5.6950 -1.6269

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