GENERAL INFO

Title: /37 38_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474720
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H20BIN3
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: -1107.73250398 Eh

Spin

S^2

S**2 before annihilation = 0.8284

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9442 0.8700 4.5280 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6157 -130.7033 -154.5485 0.5265 -0.4414 2.2112

JOB |

Energies

Energy Value Units
SCF Done: -1107.73250398 Eh
Zero-point correction 0.332457 Eh
Thermal correction to Energy 0.353220 Eh
Thermal correction to Enthalpy 0.354164 Eh
Thermal correction to Gibbs Free Energy 0.276339 Eh
Sum of electronic and zero-point Energies -1107.400047 Eh
Sum of electronic and thermal Energies -1107.379284 Eh
Sum of electronic and thermal Enthalpies -1107.378340 Eh
Sum of electronic and thermal Free Energies -1107.456165 Eh

Spin

S^2

S**2 before annihilation = 0.8284

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9442 0.8700 4.5280 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6157 -130.7033 -154.5485 0.5265 -0.4414 2.2112

JOB |

Energies

Energy Value Units
SCF Done: -1108.60692618 Eh

Energy Value Units
HF -1108.6069262 Eh

Spin

S^2

S**2 before annihilation = 0.8269

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1705 0.8926 4.3577 6.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6603 -131.3009 -155.2188 0.9088 -0.8420 2.3840

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