GENERAL INFO

Title: /33 33_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474629
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BF3IN2
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: -1353.53932947 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 -7.6619 -1.0777 9.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4294 -146.5662 -154.4859 -17.3638 -10.5142 5.2373

JOB |

Energies

Energy Value Units
SCF Done: -1353.53932947 Eh
Zero-point correction 0.362834 Eh
Thermal correction to Energy 0.388094 Eh
Thermal correction to Enthalpy 0.389038 Eh
Thermal correction to Gibbs Free Energy 0.301333 Eh
Sum of electronic and zero-point Energies -1353.176495 Eh
Sum of electronic and thermal Energies -1353.151236 Eh
Sum of electronic and thermal Enthalpies -1353.150291 Eh
Sum of electronic and thermal Free Energies -1353.237997 Eh

Spin

S^2

S**2 before annihilation = 0.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2307 -7.6619 -1.0777 9.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4294 -146.5662 -154.4859 -17.3638 -10.5143 5.2373

JOB |

Energies

Energy Value Units
SCF Done: -1354.71958015 Eh

Energy Value Units
HF -1354.7195802 Eh

Spin

S^2

S**2 before annihilation = 0.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2873 -7.6040 -1.0129 9.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7997 -148.3619 -155.2804 -17.5140 -10.5303 5.2711

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