GENERAL INFO

Title: /65 65_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475390
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H27BIN2
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: -1095.34471429 Eh

Spin

S^2

S**2 before annihilation = 0.7853

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4112 5.7380 1.4326 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3242 -135.5154 -144.2665 -13.4933 4.1928 -1.4023

JOB |

Energies

Energy Value Units
SCF Done: -1095.34471429 Eh
Zero-point correction 0.414417 Eh
Thermal correction to Energy 0.437914 Eh
Thermal correction to Enthalpy 0.438858 Eh
Thermal correction to Gibbs Free Energy 0.356311 Eh
Sum of electronic and zero-point Energies -1094.930297 Eh
Sum of electronic and thermal Energies -1094.906801 Eh
Sum of electronic and thermal Enthalpies -1094.905856 Eh
Sum of electronic and thermal Free Energies -1094.988403 Eh

Spin

S^2

S**2 before annihilation = 0.7853

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4112 5.7380 1.4326 8.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3242 -135.5154 -144.2665 -13.4933 4.1928 -1.4023

JOB |

Energies

Energy Value Units
SCF Done: -1096.20457750 Eh

Energy Value Units
HF -1096.2045775 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3304 5.5266 1.4255 7.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4407 -136.3249 -145.5973 -13.0797 3.9797 -1.6030

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