GENERAL INFO

Title: /95 95_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476075
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: -885.584218668 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6820 3.7054 -1.3444 8.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7535 -123.8173 -116.8593 -13.6429 5.3213 1.6452

JOB |

Energies

Energy Value Units
SCF Done: -885.584218668 Eh
Zero-point correction 0.346835 Eh
Thermal correction to Energy 0.364847 Eh
Thermal correction to Enthalpy 0.365791 Eh
Thermal correction to Gibbs Free Energy 0.296812 Eh
Sum of electronic and zero-point Energies -885.237383 Eh
Sum of electronic and thermal Energies -885.219372 Eh
Sum of electronic and thermal Enthalpies -885.218427 Eh
Sum of electronic and thermal Free Energies -885.287407 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6820 3.7054 -1.3444 8.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7535 -123.8173 -116.8593 -13.6429 5.3213 1.6452

JOB |

Energies

Energy Value Units
SCF Done: -886.233958465 Eh

Energy Value Units
HF -886.2339585 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5963 3.5957 -1.3951 8.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3413 -124.4056 -117.6655 -14.1347 5.7199 1.5586

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