GENERAL INFO

Title: /23 23_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474387
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H22BIN
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: -1189.97660783 Eh

Spin

S^2

S**2 before annihilation = 0.7879

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4455 0.5317 1.1722 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3968 -160.6574 -154.3770 7.9688 6.3778 -5.7558

JOB |

Energies

Energy Value Units
SCF Done: -1189.97660783 Eh
Zero-point correction 0.380036 Eh
Thermal correction to Energy 0.402765 Eh
Thermal correction to Enthalpy 0.403709 Eh
Thermal correction to Gibbs Free Energy 0.323972 Eh
Sum of electronic and zero-point Energies -1189.596572 Eh
Sum of electronic and thermal Energies -1189.573843 Eh
Sum of electronic and thermal Enthalpies -1189.572899 Eh
Sum of electronic and thermal Free Energies -1189.652635 Eh

Spin

S^2

S**2 before annihilation = 0.7879

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4455 0.5317 1.1722 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3968 -160.6574 -154.3771 7.9688 6.3778 -5.7558

JOB |

Energies

Energy Value Units
SCF Done: -1190.92628528 Eh

Energy Value Units
HF -1190.9262853 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 0.5262 1.2435 2.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8614 -161.6072 -155.4064 8.1229 6.3760 -6.0966

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