GENERAL INFO

Title: /20 20_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474348
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BIN3
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: -988.714706037 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4804 4.2957 0.0426 5.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0331 -121.7793 -118.4036 8.3845 -4.4022 -4.6774

JOB |

Energies

Energy Value Units
SCF Done: -988.714706037 Eh
Zero-point correction 0.229132 Eh
Thermal correction to Energy 0.244633 Eh
Thermal correction to Enthalpy 0.245577 Eh
Thermal correction to Gibbs Free Energy 0.182684 Eh
Sum of electronic and zero-point Energies -988.485574 Eh
Sum of electronic and thermal Energies -988.470073 Eh
Sum of electronic and thermal Enthalpies -988.469129 Eh
Sum of electronic and thermal Free Energies -988.532022 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4804 4.2957 0.0426 5.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0331 -121.7793 -118.4036 8.3845 -4.4022 -4.6774

JOB |

Energies

Energy Value Units
SCF Done: -989.462407750 Eh

Energy Value Units
HF -989.4624077 Eh

Spin

S^2

S**2 before annihilation = 0.7713

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5598 4.6637 0.2442 5.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3429 -122.2060 -118.7287 8.4723 -5.5193 -5.1951

Report data Creative Commons License
This HTML file Creative Commons License