GENERAL INFO

Title: /23 23_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474389
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H22BIN
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: -1189.94721932 Eh

Spin

S^2

S**2 before annihilation = 0.8119

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 5.7847 -0.0224 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8380 -137.6978 -155.1420 -3.8998 -4.0761 -0.9634

JOB |

Energies

Energy Value Units
SCF Done: -1189.94721932 Eh
Zero-point correction 0.378291 Eh
Thermal correction to Energy 0.400958 Eh
Thermal correction to Enthalpy 0.401903 Eh
Thermal correction to Gibbs Free Energy 0.321313 Eh
Sum of electronic and zero-point Energies -1189.568929 Eh
Sum of electronic and thermal Energies -1189.546261 Eh
Sum of electronic and thermal Enthalpies -1189.545317 Eh
Sum of electronic and thermal Free Energies -1189.625907 Eh

Spin

S^2

S**2 before annihilation = 0.8119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 5.7847 -0.0224 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8380 -137.6978 -155.1420 -3.8998 -4.0761 -0.9634

JOB |

Energies

Energy Value Units
SCF Done: -1190.89704216 Eh

Energy Value Units
HF -1190.8970422 Eh

Spin

S^2

S**2 before annihilation = 0.8111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6042 5.7916 -0.0329 6.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4069 -137.9614 -155.9709 -4.3229 -4.1478 -1.0422

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