GENERAL INFO

Title: /27 27_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474480
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN4
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: -1199.98732844 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 -1.3716 -5.5597 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9168 -139.3502 -158.7194 -5.5781 -2.6682 9.3975

JOB |

Energies

Energy Value Units
SCF Done: -1199.98732844 Eh
Zero-point correction 0.337947 Eh
Thermal correction to Energy 0.360515 Eh
Thermal correction to Enthalpy 0.361459 Eh
Thermal correction to Gibbs Free Energy 0.282272 Eh
Sum of electronic and zero-point Energies -1199.649382 Eh
Sum of electronic and thermal Energies -1199.626814 Eh
Sum of electronic and thermal Enthalpies -1199.625869 Eh
Sum of electronic and thermal Free Energies -1199.705057 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 -1.3716 -5.5597 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9168 -139.3502 -158.7194 -5.5781 -2.6683 9.3975

JOB |

Energies

Energy Value Units
SCF Done: -1200.95455576 Eh

Energy Value Units
HF -1200.9545558 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 -1.2277 -5.5499 5.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3130 -140.0107 -160.5206 -5.6037 -2.6533 9.6187

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