GENERAL INFO

Title: /49 49_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474988
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BIN2O
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: -1015.81286426 Eh

Spin

S^2

S**2 before annihilation = 0.8079

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9633 2.4587 -0.0005 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6522 -138.4826 -121.0751 -8.3130 -0.0250 0.0752

JOB |

Energies

Energy Value Units
SCF Done: -1015.81286426 Eh
Zero-point correction 0.349585 Eh
Thermal correction to Energy 0.368713 Eh
Thermal correction to Enthalpy 0.369657 Eh
Thermal correction to Gibbs Free Energy 0.296753 Eh
Sum of electronic and zero-point Energies -1015.463280 Eh
Sum of electronic and thermal Energies -1015.444151 Eh
Sum of electronic and thermal Enthalpies -1015.443207 Eh
Sum of electronic and thermal Free Energies -1015.516111 Eh

Spin

S^2

S**2 before annihilation = 0.8079

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9633 2.4587 -0.0005 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6522 -138.4826 -121.0751 -8.3130 -0.0250 0.0752

JOB |

Energies

Energy Value Units
SCF Done: -1016.59905465 Eh

Energy Value Units
HF -1016.5990546 Eh

Spin

S^2

S**2 before annihilation = 0.8075

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1038 2.3582 -0.0002 7.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9016 -139.2066 -121.8463 -7.5682 -0.0284 0.0743

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