GENERAL INFO

Title: /37 38_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474716
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BIN3
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: -1181.42228194 Eh

Spin

S^2

S**2 before annihilation = 0.7931

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9525 0.2923 5.0814 10.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5264 -137.2115 -159.4255 1.3889 -5.1643 8.7924

JOB |

Energies

Energy Value Units
SCF Done: -1181.42228194 Eh
Zero-point correction 0.302953 Eh
Thermal correction to Energy 0.322472 Eh
Thermal correction to Enthalpy 0.323417 Eh
Thermal correction to Gibbs Free Energy 0.246442 Eh
Sum of electronic and zero-point Energies -1181.119329 Eh
Sum of electronic and thermal Energies -1181.099810 Eh
Sum of electronic and thermal Enthalpies -1181.098865 Eh
Sum of electronic and thermal Free Energies -1181.175840 Eh

Spin

S^2

S**2 before annihilation = 0.7931

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9525 0.2923 5.0814 10.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5265 -137.2115 -159.4255 1.3889 -5.1643 8.7924

JOB |

Energies

Energy Value Units
SCF Done: -1182.37183909 Eh

Energy Value Units
HF -1182.3718391 Eh

Spin

S^2

S**2 before annihilation = 0.7924

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8676 0.2625 4.9230 10.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9947 -137.7830 -159.5821 1.5199 -5.2639 8.8356

Report data Creative Commons License
This HTML file Creative Commons License