GENERAL INFO

Title: /35 35_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474670
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H22BINO
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: -1188.93775176 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1588 0.3450 3.0808 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0879 -159.4383 -156.4506 3.3752 -0.1099 -3.0471

JOB |

Energies

Energy Value Units
SCF Done: -1188.93775176 Eh
Zero-point correction 0.368535 Eh
Thermal correction to Energy 0.391536 Eh
Thermal correction to Enthalpy 0.392480 Eh
Thermal correction to Gibbs Free Energy 0.312264 Eh
Sum of electronic and zero-point Energies -1188.569216 Eh
Sum of electronic and thermal Energies -1188.546216 Eh
Sum of electronic and thermal Enthalpies -1188.545272 Eh
Sum of electronic and thermal Free Energies -1188.625488 Eh

Spin

S^2

S**2 before annihilation = 0.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1588 0.3450 3.0808 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0879 -159.4383 -156.4506 3.3752 -0.1099 -3.0471

JOB |

Energies

Energy Value Units
SCF Done: -1189.89878172 Eh

Energy Value Units
HF -1189.8987817 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1296 0.1788 3.0675 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8338 -160.1573 -157.1988 3.3343 0.0061 -3.0033

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