GENERAL INFO

Title: /104 104_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476262
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H27BIN4O
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: -1241.80352004 Eh

Spin

S^2

S**2 before annihilation = 0.8420

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4713 -5.3286 -0.0354 13.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8387 -180.3471 -148.5143 -25.1851 0.0659 -3.9697

JOB |

Energies

Energy Value Units
SCF Done: -1241.80352004 Eh
Zero-point correction 0.421837 Eh
Thermal correction to Energy 0.448490 Eh
Thermal correction to Enthalpy 0.449435 Eh
Thermal correction to Gibbs Free Energy 0.360911 Eh
Sum of electronic and zero-point Energies -1241.381683 Eh
Sum of electronic and thermal Energies -1241.355030 Eh
Sum of electronic and thermal Enthalpies -1241.354086 Eh
Sum of electronic and thermal Free Energies -1241.442609 Eh

Spin

S^2

S**2 before annihilation = 0.8420

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4713 -5.3286 -0.0354 13.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8387 -180.3471 -148.5143 -25.1851 0.0659 -3.9697

JOB |

Energies

Energy Value Units
SCF Done: -1242.83374322 Eh

Energy Value Units
HF -1242.8337432 Eh

Spin

S^2

S**2 before annihilation = 0.8393

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3838 -5.5174 -0.0547 13.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9347 -182.9306 -149.2478 -26.2824 -0.0020 -3.9967

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