GENERAL INFO

Title: /79 79_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475700
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H26BIN3
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: -997.242853500 Eh

Spin

S^2

S**2 before annihilation = 0.8152

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6521 6.0206 1.0701 7.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3592 -128.9903 -126.8249 -7.8961 -0.0488 -2.1103

JOB |

Energies

Energy Value Units
SCF Done: -997.242853500 Eh
Zero-point correction 0.381839 Eh
Thermal correction to Energy 0.404973 Eh
Thermal correction to Enthalpy 0.405917 Eh
Thermal correction to Gibbs Free Energy 0.328108 Eh
Sum of electronic and zero-point Energies -996.861014 Eh
Sum of electronic and thermal Energies -996.837880 Eh
Sum of electronic and thermal Enthalpies -996.836936 Eh
Sum of electronic and thermal Free Energies -996.914745 Eh

Spin

S^2

S**2 before annihilation = 0.8152

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6521 6.0206 1.0701 7.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3592 -128.9903 -126.8249 -7.8961 -0.0488 -2.1103

JOB |

Energies

Energy Value Units
SCF Done: -998.004783455 Eh

Energy Value Units
HF -998.0047835 Eh

Spin

S^2

S**2 before annihilation = 0.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7173 8.0332 0.9774 9.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1429 -126.4798 -128.0075 -6.9910 0.8540 -3.1696

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