GENERAL INFO

Title: /18 18_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474285
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19BIN4O
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: -1313.22118778 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7242 -0.2895 2.7174 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5294 -145.1748 -154.1253 -1.2976 7.0542 0.6640

JOB |

Energies

Energy Value Units
SCF Done: -1313.22118778 Eh
Zero-point correction 0.351360 Eh
Thermal correction to Energy 0.374384 Eh
Thermal correction to Enthalpy 0.375329 Eh
Thermal correction to Gibbs Free Energy 0.294208 Eh
Sum of electronic and zero-point Energies -1312.869828 Eh
Sum of electronic and thermal Energies -1312.846803 Eh
Sum of electronic and thermal Enthalpies -1312.845859 Eh
Sum of electronic and thermal Free Energies -1312.926980 Eh

Spin

S^2

S**2 before annihilation = 0.7803

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7242 -0.2895 2.7174 4.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5295 -145.1749 -154.1253 -1.2976 7.0542 0.6640

JOB |

Energies

Energy Value Units
SCF Done: -1314.31726870 Eh

Energy Value Units
HF -1314.3172687 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 -0.2643 2.7266 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4681 -145.2567 -155.0729 -0.9131 6.8041 1.0736

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