GENERAL INFO

Title: /7 7_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475488
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BIN4O2
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: -1193.06890990 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2566 8.8921 -0.0013 8.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7366 -109.6226 -149.9373 15.0292 -0.0016 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1193.06890990 Eh
Zero-point correction 0.231000 Eh
Thermal correction to Energy 0.250920 Eh
Thermal correction to Enthalpy 0.251864 Eh
Thermal correction to Gibbs Free Energy 0.173018 Eh
Sum of electronic and zero-point Energies -1192.837910 Eh
Sum of electronic and thermal Energies -1192.817990 Eh
Sum of electronic and thermal Enthalpies -1192.817046 Eh
Sum of electronic and thermal Free Energies -1192.895892 Eh

Spin

S^2

S**2 before annihilation = 0.7921

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2566 8.8921 -0.0013 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7366 -109.6226 -149.9373 15.0292 -0.0016 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1194.05787205 Eh

Energy Value Units
HF -1194.057872 Eh

Spin

S^2

S**2 before annihilation = 0.7936

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 8.6605 -0.0012 8.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2251 -110.2366 -151.5635 14.7529 -0.0016 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License