GENERAL INFO

Title: /80 80_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475740
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BIN2
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: -937.057678489 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7530 6.0010 0.0627 8.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1693 -114.9066 -110.0637 17.9937 0.3202 0.1781

JOB |

Energies

Energy Value Units
SCF Done: -937.057678489 Eh
Zero-point correction 0.281419 Eh
Thermal correction to Energy 0.298202 Eh
Thermal correction to Enthalpy 0.299146 Eh
Thermal correction to Gibbs Free Energy 0.229287 Eh
Sum of electronic and zero-point Energies -936.776260 Eh
Sum of electronic and thermal Energies -936.759477 Eh
Sum of electronic and thermal Enthalpies -936.758532 Eh
Sum of electronic and thermal Free Energies -936.828392 Eh

Spin

S^2

S**2 before annihilation = 0.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7530 6.0010 0.0627 8.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1693 -114.9066 -110.0637 17.9937 0.3202 0.1781

JOB |

Energies

Energy Value Units
SCF Done: -937.748644379 Eh

Energy Value Units
HF -937.7486444 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6982 5.7659 0.0626 8.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8963 -115.7514 -110.6195 17.7312 0.2811 0.1762

Report data Creative Commons License
This HTML file Creative Commons License