GENERAL INFO

Title: /35 35_tBuI_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474671
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: -1188.95548494 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6098 -6.3170 1.2995 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1111 -153.6996 -167.0280 -2.1798 3.3137 5.9971

JOB |

Energies

Energy Value Units
SCF Done: -1188.95548494 Eh
Zero-point correction 0.367513 Eh
Thermal correction to Energy 0.391251 Eh
Thermal correction to Enthalpy 0.392195 Eh
Thermal correction to Gibbs Free Energy 0.309295 Eh
Sum of electronic and zero-point Energies -1188.587972 Eh
Sum of electronic and thermal Energies -1188.564234 Eh
Sum of electronic and thermal Enthalpies -1188.563290 Eh
Sum of electronic and thermal Free Energies -1188.646190 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6098 -6.3170 1.2995 6.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1112 -153.6996 -167.0280 -2.1798 3.3136 5.9971

JOB |

Energies

Energy Value Units
SCF Done: -1189.91458688 Eh

Energy Value Units
HF -1189.9145869 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 -6.2920 1.1931 6.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8105 -154.5176 -167.6368 -2.4119 3.3271 5.7765

Report data Creative Commons License
This HTML file Creative Commons License