GENERAL INFO

Title: /65 65_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475394
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H31BIN2
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: -1021.65091446 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 5.1651 1.2002 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3651 -132.7228 -134.0688 -8.6191 0.0845 -1.2819

JOB |

Energies

Energy Value Units
SCF Done: -1021.65091446 Eh
Zero-point correction 0.444401 Eh
Thermal correction to Energy 0.469065 Eh
Thermal correction to Enthalpy 0.470009 Eh
Thermal correction to Gibbs Free Energy 0.386885 Eh
Sum of electronic and zero-point Energies -1021.206513 Eh
Sum of electronic and thermal Energies -1021.181849 Eh
Sum of electronic and thermal Enthalpies -1021.180905 Eh
Sum of electronic and thermal Free Energies -1021.264030 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 5.1651 1.2002 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3651 -132.7228 -134.0688 -8.6191 0.0845 -1.2819

JOB |

Energies

Energy Value Units
SCF Done: -1022.43645638 Eh

Energy Value Units
HF -1022.4364564 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6391 4.9417 1.1833 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7329 -133.8754 -135.4037 -8.2579 0.0353 -1.2873

Report data Creative Commons License
This HTML file Creative Commons License