GENERAL INFO

Title: /71 71_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475542
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BIN2
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: -707.453438805 Eh

Spin

S^2

S**2 before annihilation = 0.7974

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4044 4.4178 -0.0032 6.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5311 -95.4344 -80.7378 -9.4020 0.0278 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -707.453438805 Eh
Zero-point correction 0.216279 Eh
Thermal correction to Energy 0.230141 Eh
Thermal correction to Enthalpy 0.231086 Eh
Thermal correction to Gibbs Free Energy 0.170681 Eh
Sum of electronic and zero-point Energies -707.237159 Eh
Sum of electronic and thermal Energies -707.223297 Eh
Sum of electronic and thermal Enthalpies -707.222353 Eh
Sum of electronic and thermal Free Energies -707.282758 Eh

Spin

S^2

S**2 before annihilation = 0.7974

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4044 4.4178 -0.0032 6.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5311 -95.4344 -80.7378 -9.4020 0.0278 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -707.908547095 Eh

Energy Value Units
HF -707.9085471 Eh

Spin

S^2

S**2 before annihilation = 0.7984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2733 4.2947 -0.0040 6.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7919 -96.0312 -81.4095 -9.5067 0.0276 0.0328

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