GENERAL INFO

Title: /30 30_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474565
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BIN2
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: -860.936187498 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7090 5.3900 0.2817 8.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9259 -98.1954 -114.6034 2.9334 1.2247 1.3415

JOB |

Energies

Energy Value Units
SCF Done: -860.936187498 Eh
Zero-point correction 0.264611 Eh
Thermal correction to Energy 0.282616 Eh
Thermal correction to Enthalpy 0.283561 Eh
Thermal correction to Gibbs Free Energy 0.213767 Eh
Sum of electronic and zero-point Energies -860.671576 Eh
Sum of electronic and thermal Energies -860.653571 Eh
Sum of electronic and thermal Enthalpies -860.652627 Eh
Sum of electronic and thermal Free Energies -860.722421 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7090 5.3900 0.2817 8.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9259 -98.1954 -114.6034 2.9334 1.2247 1.3415

JOB |

Energies

Energy Value Units
SCF Done: -861.548105772 Eh

Energy Value Units
HF -861.5481058 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7229 5.1073 0.2598 8.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1645 -98.7608 -115.3959 2.6625 1.3093 1.3731

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