GENERAL INFO

Title: /14 14_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474197
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BIN3O
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: -1028.29543912 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0102 -4.7008 1.2268 8.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1029 -105.2727 -123.0699 -3.2518 0.2605 0.7645

JOB |

Energies

Energy Value Units
SCF Done: -1028.29543912 Eh
Zero-point correction 0.272132 Eh
Thermal correction to Energy 0.290772 Eh
Thermal correction to Enthalpy 0.291716 Eh
Thermal correction to Gibbs Free Energy 0.220940 Eh
Sum of electronic and zero-point Energies -1028.023307 Eh
Sum of electronic and thermal Energies -1028.004667 Eh
Sum of electronic and thermal Enthalpies -1028.003723 Eh
Sum of electronic and thermal Free Energies -1028.074499 Eh

Spin

S^2

S**2 before annihilation = 0.7772

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0102 -4.7008 1.2268 8.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1029 -105.2727 -123.0699 -3.2518 0.2605 0.7645

JOB |

Energies

Energy Value Units
SCF Done: -1029.09910359 Eh

Energy Value Units
HF -1029.0991036 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2000 -4.7616 1.2748 8.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5596 -105.8307 -123.3864 -2.8247 0.3293 0.8833

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