GENERAL INFO

Title: /113 1tay_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476470
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BIN3
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: -802.012558562 Eh

Spin

S^2

S**2 before annihilation = 0.7995

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4747 1.7916 2.6884 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3481 -90.4409 -109.8893 6.1582 0.6413 2.6755

JOB |

Energies

Energy Value Units
SCF Done: -802.012558562 Eh
Zero-point correction 0.260823 Eh
Thermal correction to Energy 0.277575 Eh
Thermal correction to Enthalpy 0.278519 Eh
Thermal correction to Gibbs Free Energy 0.212161 Eh
Sum of electronic and zero-point Energies -801.751736 Eh
Sum of electronic and thermal Energies -801.734983 Eh
Sum of electronic and thermal Enthalpies -801.734039 Eh
Sum of electronic and thermal Free Energies -801.800398 Eh

Spin

S^2

S**2 before annihilation = 0.7995

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4747 1.7916 2.6884 4.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3481 -90.4409 -109.8893 6.1582 0.6413 2.6755

JOB |

Energies

Energy Value Units
SCF Done: -802.569743632 Eh

Energy Value Units
HF -802.5697436 Eh

Spin

S^2

S**2 before annihilation = 0.8007

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4405 1.6678 2.6301 3.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3660 -91.5710 -110.2851 6.2293 0.9570 3.4775

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