GENERAL INFO

Title: /34 34_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474657
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BIN
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: -922.231347129 Eh

Spin

S^2

S**2 before annihilation = 0.8316

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -4.1640 -0.1549 4.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3325 -107.5790 -118.0851 -6.1651 2.3477 0.4120

JOB |

Energies

Energy Value Units
SCF Done: -922.231347129 Eh
Zero-point correction 0.310388 Eh
Thermal correction to Energy 0.329367 Eh
Thermal correction to Enthalpy 0.330311 Eh
Thermal correction to Gibbs Free Energy 0.257381 Eh
Sum of electronic and zero-point Energies -921.920959 Eh
Sum of electronic and thermal Energies -921.901980 Eh
Sum of electronic and thermal Enthalpies -921.901036 Eh
Sum of electronic and thermal Free Energies -921.973966 Eh

Spin

S^2

S**2 before annihilation = 0.8316

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -4.1640 -0.1549 4.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3325 -107.5790 -118.0851 -6.1651 2.3477 0.4120

JOB |

Energies

Energy Value Units
SCF Done: -922.906687733 Eh

Energy Value Units
HF -922.9066877 Eh

Spin

S^2

S**2 before annihilation = 0.8284

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5122 -4.1629 -0.1430 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1183 -107.6481 -118.7905 -6.4173 2.4634 0.3994

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