GENERAL INFO

Title: /25 25_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474440
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BIN
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: -882.941567027 Eh

Spin

S^2

S**2 before annihilation = 0.8210

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5062 -5.6709 -0.0001 6.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4706 -111.0714 -110.5691 -12.6256 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -882.941567027 Eh
Zero-point correction 0.281590 Eh
Thermal correction to Energy 0.299268 Eh
Thermal correction to Enthalpy 0.300212 Eh
Thermal correction to Gibbs Free Energy 0.230445 Eh
Sum of electronic and zero-point Energies -882.659977 Eh
Sum of electronic and thermal Energies -882.642300 Eh
Sum of electronic and thermal Enthalpies -882.641355 Eh
Sum of electronic and thermal Free Energies -882.711123 Eh

Spin

S^2

S**2 before annihilation = 0.8210

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5062 -5.6709 -0.0001 6.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4706 -111.0714 -110.5691 -12.6256 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -883.575891880 Eh

Energy Value Units
HF -883.5758919 Eh

Spin

S^2

S**2 before annihilation = 0.8198

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5698 -5.5932 -0.0001 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0086 -111.2282 -111.0597 -13.1101 0.0012 0.0005

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