GENERAL INFO

Title: /76 76_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476183
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H39BIN2
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: -1178.79724442 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4524 6.5504 -2.3463 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8138 -166.0796 -162.2438 -1.3946 3.2786 8.2768

JOB |

Energies

Energy Value Units
SCF Done: -1178.79724442 Eh
Zero-point correction 0.558107 Eh
Thermal correction to Energy 0.589138 Eh
Thermal correction to Enthalpy 0.590082 Eh
Thermal correction to Gibbs Free Energy 0.495348 Eh
Sum of electronic and zero-point Energies -1178.239138 Eh
Sum of electronic and thermal Energies -1178.208106 Eh
Sum of electronic and thermal Enthalpies -1178.207162 Eh
Sum of electronic and thermal Free Energies -1178.301896 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4524 6.5504 -2.3463 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8138 -166.0796 -162.2439 -1.3946 3.2786 8.2768

JOB |

Energies

Energy Value Units
SCF Done: -1179.74679190 Eh

Energy Value Units
HF -1179.7467919 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3991 6.5310 -2.3219 7.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1392 -167.9818 -163.7218 -1.5334 3.4036 8.6855

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