GENERAL INFO

Title: /18 18_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474287
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19BIN4O
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: -1313.19576985 Eh

Spin

S^2

S**2 before annihilation = 0.8166

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 5.7186 -0.0048 5.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8770 -148.3501 -144.8879 -6.2747 -0.0005 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1313.19576985 Eh
Zero-point correction 0.349096 Eh
Thermal correction to Energy 0.372191 Eh
Thermal correction to Enthalpy 0.373135 Eh
Thermal correction to Gibbs Free Energy 0.291835 Eh
Sum of electronic and zero-point Energies -1312.846674 Eh
Sum of electronic and thermal Energies -1312.823579 Eh
Sum of electronic and thermal Enthalpies -1312.822635 Eh
Sum of electronic and thermal Free Energies -1312.903935 Eh

Spin

S^2

S**2 before annihilation = 0.8166

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 5.7186 -0.0048 5.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8770 -148.3501 -144.8879 -6.2747 -0.0005 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1314.29171525 Eh

Energy Value Units
HF -1314.2917152 Eh

Spin

S^2

S**2 before annihilation = 0.8169

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 5.7086 -0.0048 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3083 -149.7010 -144.9468 -6.4254 -0.0013 0.0033

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