GENERAL INFO

Title: /90 90_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BIN
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: -810.449988993 Eh

Spin

S^2

S**2 before annihilation = 0.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5372 2.2954 2.3246 6.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6922 -111.7434 -109.6976 4.3097 -4.5624 0.3978

JOB |

Energies

Energy Value Units
SCF Done: -810.449988993 Eh
Zero-point correction 0.341993 Eh
Thermal correction to Energy 0.358653 Eh
Thermal correction to Enthalpy 0.359597 Eh
Thermal correction to Gibbs Free Energy 0.296862 Eh
Sum of electronic and zero-point Energies -810.107996 Eh
Sum of electronic and thermal Energies -810.091336 Eh
Sum of electronic and thermal Enthalpies -810.090392 Eh
Sum of electronic and thermal Free Energies -810.153127 Eh

Spin

S^2

S**2 before annihilation = 0.7877

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5372 2.2954 2.3246 6.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6922 -111.7434 -109.6976 4.3097 -4.5624 0.3978

JOB |

Energies

Energy Value Units
SCF Done: -811.007544069 Eh

Energy Value Units
HF -811.0075441 Eh

Spin

S^2

S**2 before annihilation = 0.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5953 2.4606 2.1760 6.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5469 -113.0741 -110.4960 4.6156 -4.4197 0.4059

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