GENERAL INFO

Title: /56 56_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475178
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BIP
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: -1286.10822801 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4620 3.4867 2.3269 5.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2567 -140.1403 -144.1042 5.1050 2.8989 -1.5938

JOB |

Energies

Energy Value Units
SCF Done: -1286.10822801 Eh
Zero-point correction 0.335997 Eh
Thermal correction to Energy 0.357343 Eh
Thermal correction to Enthalpy 0.358287 Eh
Thermal correction to Gibbs Free Energy 0.278858 Eh
Sum of electronic and zero-point Energies -1285.772231 Eh
Sum of electronic and thermal Energies -1285.750885 Eh
Sum of electronic and thermal Enthalpies -1285.749941 Eh
Sum of electronic and thermal Free Energies -1285.829370 Eh

Spin

S^2

S**2 before annihilation = 0.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4620 3.4867 2.3269 5.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2567 -140.1403 -144.1042 5.1050 2.8989 -1.5938

JOB |

Energies

Energy Value Units
SCF Done: -1286.92754134 Eh

Energy Value Units
HF -1286.9275413 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2912 3.4256 2.2084 5.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8284 -140.7009 -144.7468 5.0782 2.8571 -1.4374

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