GENERAL INFO

Title: /123 123_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476692
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H38BIN
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: -1428.01496392 Eh

Spin

S^2

S**2 before annihilation = 0.8154

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2014 6.2723 0.8101 6.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1584 -190.7873 -197.2590 -7.2771 -2.1528 4.5609

JOB |

Energies

Energy Value Units
SCF Done: -1428.01496392 Eh
Zero-point correction 0.594052 Eh
Thermal correction to Energy 0.625406 Eh
Thermal correction to Enthalpy 0.626350 Eh
Thermal correction to Gibbs Free Energy 0.530187 Eh
Sum of electronic and zero-point Energies -1427.420912 Eh
Sum of electronic and thermal Energies -1427.389558 Eh
Sum of electronic and thermal Enthalpies -1427.388614 Eh
Sum of electronic and thermal Free Energies -1427.484777 Eh

Spin

S^2

S**2 before annihilation = 0.8154

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2014 6.2723 0.8101 6.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1584 -190.7873 -197.2590 -7.2771 -2.1528 4.5609

JOB |

Energies

Energy Value Units
SCF Done: -1429.21537486 Eh

Energy Value Units
HF -1429.2153749 Eh

Spin

S^2

S**2 before annihilation = 0.8157

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 -6.1428 -0.7280 6.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1388 -191.7251 -198.6780 7.4733 2.0668 4.3617

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