GENERAL INFO

Title: /130 130_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476840
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIP
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: -942.336185753 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 4.2270 -0.0107 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9258 -100.5652 -93.8812 -6.2988 0.0433 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -942.336185753 Eh
Zero-point correction 0.255956 Eh
Thermal correction to Energy 0.272775 Eh
Thermal correction to Enthalpy 0.273719 Eh
Thermal correction to Gibbs Free Energy 0.208663 Eh
Sum of electronic and zero-point Energies -942.080230 Eh
Sum of electronic and thermal Energies -942.063411 Eh
Sum of electronic and thermal Enthalpies -942.062467 Eh
Sum of electronic and thermal Free Energies -942.127523 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6378 4.2270 -0.0107 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9258 -100.5652 -93.8812 -6.2988 0.0433 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -942.802326265 Eh

Energy Value Units
HF -942.8023263 Eh

Spin

S^2

S**2 before annihilation = 0.7667

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4806 4.1586 -0.0119 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9633 -100.9810 -94.4692 -6.3422 0.0410 0.0367

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