GENERAL INFO

Title: /78 78_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475680
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BIN4
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: -932.300839165 Eh

Spin

S^2

S**2 before annihilation = 0.8094

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 2.7581 -3.2646 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1512 -98.2793 -105.7060 3.7454 -1.9555 2.4524

JOB |

Energies

Energy Value Units
SCF Done: -932.300839165 Eh
Zero-point correction 0.272242 Eh
Thermal correction to Energy 0.290183 Eh
Thermal correction to Enthalpy 0.291127 Eh
Thermal correction to Gibbs Free Energy 0.220787 Eh
Sum of electronic and zero-point Energies -932.028597 Eh
Sum of electronic and thermal Energies -932.010656 Eh
Sum of electronic and thermal Enthalpies -932.009712 Eh
Sum of electronic and thermal Free Energies -932.080052 Eh

Spin

S^2

S**2 before annihilation = 0.8094

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 2.7581 -3.2646 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1512 -98.2793 -105.7060 3.7454 -1.9555 2.4524

JOB |

Energies

Energy Value Units
SCF Done: -932.995960455 Eh

Energy Value Units
HF -932.9959605 Eh

Spin

S^2

S**2 before annihilation = 0.8101

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3349 2.6476 -3.1127 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5379 -99.0375 -106.7861 3.5670 -1.6611 2.2653

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