GENERAL INFO

Title: /109 109_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476377
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H30BIN3O
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: -1341.22510786 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 2.7921 2.4266 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1916 -178.5107 -182.4887 -8.4688 1.2036 -3.1736

JOB |

Energies

Energy Value Units
SCF Done: -1341.22510786 Eh
Zero-point correction 0.478047 Eh
Thermal correction to Energy 0.504886 Eh
Thermal correction to Enthalpy 0.505830 Eh
Thermal correction to Gibbs Free Energy 0.418101 Eh
Sum of electronic and zero-point Energies -1340.747060 Eh
Sum of electronic and thermal Energies -1340.720222 Eh
Sum of electronic and thermal Enthalpies -1340.719278 Eh
Sum of electronic and thermal Free Energies -1340.807007 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 2.7921 2.4266 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1916 -178.5107 -182.4887 -8.4688 1.2036 -3.1736

JOB |

Energies

Energy Value Units
SCF Done: -1342.35071799 Eh

Energy Value Units
HF -1342.350718 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 2.7485 2.4996 3.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2239 -179.2081 -183.1317 -8.5189 1.5614 -3.2724

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