GENERAL INFO

Title: /141 141_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477071
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H23BIN2
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: -1169.07033928 Eh

Spin

S^2

S**2 before annihilation = 0.7967

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6478 -3.0595 3.8775 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1419 -143.1411 -162.0403 -2.6141 -1.5085 -1.8068

JOB |

Energies

Energy Value Units
SCF Done: -1169.07033928 Eh
Zero-point correction 0.378996 Eh
Thermal correction to Energy 0.401894 Eh
Thermal correction to Enthalpy 0.402838 Eh
Thermal correction to Gibbs Free Energy 0.320722 Eh
Sum of electronic and zero-point Energies -1168.691343 Eh
Sum of electronic and thermal Energies -1168.668446 Eh
Sum of electronic and thermal Enthalpies -1168.667501 Eh
Sum of electronic and thermal Free Energies -1168.749617 Eh

Spin

S^2

S**2 before annihilation = 0.7967

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6478 -3.0595 3.8775 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1419 -143.1410 -162.0403 -2.6141 -1.5084 -1.8068

JOB |

Energies

Energy Value Units
SCF Done: -1170.00357744 Eh

Energy Value Units
HF -1170.0035774 Eh

Spin

S^2

S**2 before annihilation = 0.7978

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6277 -2.9757 3.6650 4.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9683 -144.4045 -162.9057 -2.6629 -1.4375 -1.6343

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