GENERAL INFO

Title: /14 14_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474199
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BIN3O
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: -1028.25160104 Eh

Spin

S^2

S**2 before annihilation = 0.8491

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 -8.6739 0.0081 8.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3106 -127.1701 -122.9481 -19.7836 -0.0286 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -1028.25160104 Eh
Zero-point correction 0.269099 Eh
Thermal correction to Energy 0.288068 Eh
Thermal correction to Enthalpy 0.289012 Eh
Thermal correction to Gibbs Free Energy 0.216228 Eh
Sum of electronic and zero-point Energies -1027.982502 Eh
Sum of electronic and thermal Energies -1027.963533 Eh
Sum of electronic and thermal Enthalpies -1027.962589 Eh
Sum of electronic and thermal Free Energies -1028.035373 Eh

Spin

S^2

S**2 before annihilation = 0.8491

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 -8.6739 0.0081 8.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3106 -127.1702 -122.9481 -19.7836 -0.0286 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -1029.05475999 Eh

Energy Value Units
HF -1029.05476 Eh

Spin

S^2

S**2 before annihilation = 0.8472

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0646 -8.8067 0.0082 8.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4221 -128.7065 -123.1963 -20.3910 -0.0322 -0.0178

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