GENERAL INFO

Title: /77 77_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475658
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H35B3IN6
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: -1444.89577697 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 -3.2282 -0.0258 3.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9257 -186.0470 -183.5632 11.2975 -6.9202 1.3460

JOB |

Energies

Energy Value Units
SCF Done: -1444.89577697 Eh
Zero-point correction 0.541509 Eh
Thermal correction to Energy 0.573411 Eh
Thermal correction to Enthalpy 0.574355 Eh
Thermal correction to Gibbs Free Energy 0.475865 Eh
Sum of electronic and zero-point Energies -1444.354268 Eh
Sum of electronic and thermal Energies -1444.322366 Eh
Sum of electronic and thermal Enthalpies -1444.321422 Eh
Sum of electronic and thermal Free Energies -1444.419912 Eh

Spin

S^2

S**2 before annihilation = 0.7887

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 -3.2282 -0.0258 3.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9257 -186.0471 -183.5633 11.2975 -6.9202 1.3460

JOB |

Energies

Energy Value Units
SCF Done: -1446.12591217 Eh

Energy Value Units
HF -1446.1259122 Eh

Spin

S^2

S**2 before annihilation = 0.7895

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4628 -3.1277 -0.0341 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3231 -187.1530 -184.5385 11.0635 -7.0505 1.3540

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