GENERAL INFO

Title: /34 34_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474640
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H16BIN
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: -995.917338174 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5162 5.3176 0.5295 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9766 -135.3965 -122.3035 7.4422 -2.4490 -6.2762

JOB |

Energies

Energy Value Units
SCF Done: -995.917338174 Eh
Zero-point correction 0.280007 Eh
Thermal correction to Energy 0.297459 Eh
Thermal correction to Enthalpy 0.298403 Eh
Thermal correction to Gibbs Free Energy 0.231125 Eh
Sum of electronic and zero-point Energies -995.637331 Eh
Sum of electronic and thermal Energies -995.619879 Eh
Sum of electronic and thermal Enthalpies -995.618935 Eh
Sum of electronic and thermal Free Energies -995.686213 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5162 5.3176 0.5295 5.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9766 -135.3965 -122.3035 7.4422 -2.4490 -6.2762

JOB |

Energies

Energy Value Units
SCF Done: -996.665689416 Eh

Energy Value Units
HF -996.6656894 Eh

Spin

S^2

S**2 before annihilation = 0.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 6.5883 0.6193 6.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1683 -135.2333 -122.9974 8.3831 -3.7805 -7.7109

Report data Creative Commons License
This HTML file Creative Commons License