GENERAL INFO

Title: /59 59_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475241
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.001171025 Eh

Spin

S^2

S**2 before annihilation = 0.7966

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9525 0.0020 4.1942 5.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2863 -91.2476 -107.7488 0.0036 -7.3326 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -786.001171025 Eh
Zero-point correction 0.272382 Eh
Thermal correction to Energy 0.289293 Eh
Thermal correction to Enthalpy 0.290237 Eh
Thermal correction to Gibbs Free Energy 0.222952 Eh
Sum of electronic and zero-point Energies -785.728789 Eh
Sum of electronic and thermal Energies -785.711878 Eh
Sum of electronic and thermal Enthalpies -785.710934 Eh
Sum of electronic and thermal Free Energies -785.778219 Eh

Spin

S^2

S**2 before annihilation = 0.7966

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9525 0.0020 4.1942 5.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2863 -91.2476 -107.7487 0.0036 -7.3326 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -786.536757609 Eh

Energy Value Units
HF -786.5367576 Eh

Spin

S^2

S**2 before annihilation = 0.7976

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8440 0.0021 4.0543 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4991 -92.2510 -108.3925 0.0035 -7.3375 -0.0041

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