GENERAL INFO

Title: /95 95_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476076
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BINO
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: -885.636217354 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2299 4.5619 -0.8617 8.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8341 -121.0012 -115.5083 -6.3693 3.0593 1.0900

JOB |

Energies

Energy Value Units
SCF Done: -885.636217354 Eh
Zero-point correction 0.345321 Eh
Thermal correction to Energy 0.364652 Eh
Thermal correction to Enthalpy 0.365596 Eh
Thermal correction to Gibbs Free Energy 0.288330 Eh
Sum of electronic and zero-point Energies -885.290896 Eh
Sum of electronic and thermal Energies -885.271566 Eh
Sum of electronic and thermal Enthalpies -885.270622 Eh
Sum of electronic and thermal Free Energies -885.347887 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2299 4.5619 -0.8617 8.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8341 -121.0012 -115.5083 -6.3693 3.0593 1.0900

JOB |

Energies

Energy Value Units
SCF Done: -886.282768595 Eh

Energy Value Units
HF -886.2827686 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1515 4.4328 -0.8837 8.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0630 -121.4444 -116.3434 -6.7172 3.2520 1.0819

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