GENERAL INFO

Title: /27 27_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474481
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN4
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: -1199.95782150 Eh

Spin

S^2

S**2 before annihilation = 0.8063

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 4.0731 -0.7350 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7887 -125.9733 -145.4504 -3.5684 3.1280 -6.8241

JOB |

Energies

Energy Value Units
SCF Done: -1199.95782150 Eh
Zero-point correction 0.338356 Eh
Thermal correction to Energy 0.360048 Eh
Thermal correction to Enthalpy 0.360992 Eh
Thermal correction to Gibbs Free Energy 0.280803 Eh
Sum of electronic and zero-point Energies -1199.619465 Eh
Sum of electronic and thermal Energies -1199.597774 Eh
Sum of electronic and thermal Enthalpies -1199.596830 Eh
Sum of electronic and thermal Free Energies -1199.677018 Eh

Spin

S^2

S**2 before annihilation = 0.8063

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 4.0731 -0.7350 4.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7887 -125.9733 -145.4504 -3.5684 3.1280 -6.8241

JOB |

Energies

Energy Value Units
SCF Done: -1200.92910208 Eh

Energy Value Units
HF -1200.9291021 Eh

Spin

S^2

S**2 before annihilation = 0.8071

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 3.8755 -0.6558 3.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8405 -126.7534 -146.3386 -3.9501 3.2475 -6.6475

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