GENERAL INFO

Title: /82 82_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475784
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN2O2
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: -1008.85484425 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2446 3.3317 -0.0532 8.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9571 -99.9539 -109.1383 11.8577 0.1184 0.1402

JOB |

Energies

Energy Value Units
SCF Done: -1008.85484425 Eh
Zero-point correction 0.235441 Eh
Thermal correction to Energy 0.252059 Eh
Thermal correction to Enthalpy 0.253003 Eh
Thermal correction to Gibbs Free Energy 0.182505 Eh
Sum of electronic and zero-point Energies -1008.619403 Eh
Sum of electronic and thermal Energies -1008.602785 Eh
Sum of electronic and thermal Enthalpies -1008.601841 Eh
Sum of electronic and thermal Free Energies -1008.672340 Eh

Spin

S^2

S**2 before annihilation = 0.7891

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2446 3.3317 -0.0532 8.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9571 -99.9539 -109.1383 11.8576 0.1184 0.1402

JOB |

Energies

Energy Value Units
SCF Done: -1009.64105626 Eh

Energy Value Units
HF -1009.6410563 Eh

Spin

S^2

S**2 before annihilation = 0.7900

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0635 3.3872 -0.0485 8.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9573 -101.4932 -109.4782 12.2560 0.1282 0.1503

Report data Creative Commons License
This HTML file Creative Commons License