GENERAL INFO

Title: /114 114_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476484
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H16BCl3N3O2
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: -2299.92363733 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7328 0.9996 -2.5495 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0115 -151.6407 -163.8814 7.3084 -7.0330 -0.9571

JOB |

Energies

Energy Value Units
SCF Done: -2299.92363733 Eh
Zero-point correction 0.297352 Eh
Thermal correction to Energy 0.320403 Eh
Thermal correction to Enthalpy 0.321347 Eh
Thermal correction to Gibbs Free Energy 0.242528 Eh
Sum of electronic and zero-point Energies -2299.626286 Eh
Sum of electronic and thermal Energies -2299.603235 Eh
Sum of electronic and thermal Enthalpies -2299.602290 Eh
Sum of electronic and thermal Free Energies -2299.681109 Eh

Spin

S^2

S**2 before annihilation = 0.7732

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7328 0.9996 -2.5495 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0115 -151.6407 -163.8815 7.3084 -7.0330 -0.9571

JOB |

Energies

Energy Value Units
SCF Done: -2301.39588040 Eh

Energy Value Units
HF -2301.3958804 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8639 1.1009 -2.3755 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4299 -152.5189 -164.4888 8.0052 -7.3198 -1.1377

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