GENERAL INFO

Title: /12 12_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474156
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BIN6
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: -1154.60407079 Eh

Spin

S^2

S**2 before annihilation = 0.8867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9401 8.1757 -0.0003 12.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0262 -110.7175 -148.9649 3.6389 0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1154.60407079 Eh
Zero-point correction 0.273604 Eh
Thermal correction to Energy 0.295164 Eh
Thermal correction to Enthalpy 0.296109 Eh
Thermal correction to Gibbs Free Energy 0.218261 Eh
Sum of electronic and zero-point Energies -1154.330467 Eh
Sum of electronic and thermal Energies -1154.308906 Eh
Sum of electronic and thermal Enthalpies -1154.307962 Eh
Sum of electronic and thermal Free Energies -1154.385810 Eh

Spin

S^2

S**2 before annihilation = 0.8867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9402 8.1757 -0.0003 12.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0262 -110.7175 -148.9649 3.6389 0.0003 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1155.54734173 Eh

Energy Value Units
HF -1155.5473417 Eh

Spin

S^2

S**2 before annihilation = 0.8853

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1092 8.0696 -0.0003 12.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4452 -112.0083 -150.5195 4.3195 0.0002 -0.0017

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