GENERAL INFO

Title: /36 36_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474695
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H24BINS
Calculation type: Geometry optimization Minimum
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: -1398.87576303 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 2.7587 1.1166 2.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9747 -157.3662 -148.7110 -11.9625 -9.9410 -8.2096

JOB |

Energies

Energy Value Units
SCF Done: -1398.87576303 Eh
Zero-point correction 0.367957 Eh
Thermal correction to Energy 0.391594 Eh
Thermal correction to Enthalpy 0.392538 Eh
Thermal correction to Gibbs Free Energy 0.308703 Eh
Sum of electronic and zero-point Energies -1398.507806 Eh
Sum of electronic and thermal Energies -1398.484169 Eh
Sum of electronic and thermal Enthalpies -1398.483225 Eh
Sum of electronic and thermal Free Energies -1398.567060 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 2.7587 1.1166 2.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9746 -157.3662 -148.7110 -11.9625 -9.9410 -8.2096

JOB |

Energies

Energy Value Units
SCF Done: -1399.77257751 Eh

Energy Value Units
HF -1399.7725775 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1620 2.6459 1.0406 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7306 -158.1501 -149.5850 -12.1789 -10.3138 -8.4074

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