GENERAL INFO

Title: /70 70_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475525
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.040349448 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8905 0.3600 -0.3967 7.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5200 -111.3917 -93.8038 7.1211 5.5555 -0.4459

JOB |

Energies

Energy Value Units
SCF Done: -786.040349448 Eh
Zero-point correction 0.271535 Eh
Thermal correction to Energy 0.289818 Eh
Thermal correction to Enthalpy 0.290762 Eh
Thermal correction to Gibbs Free Energy 0.221132 Eh
Sum of electronic and zero-point Energies -785.768815 Eh
Sum of electronic and thermal Energies -785.750531 Eh
Sum of electronic and thermal Enthalpies -785.749587 Eh
Sum of electronic and thermal Free Energies -785.819218 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8905 0.3600 -0.3967 7.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5200 -111.3917 -93.8038 7.1211 5.5555 -0.4459

JOB |

Energies

Energy Value Units
SCF Done: -786.575108088 Eh

Energy Value Units
HF -786.5751081 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8524 0.3824 -0.2926 7.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4583 -111.6158 -94.7904 6.7396 5.3369 -0.3871

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