GENERAL INFO

Title: /17 17_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474263
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H20BIN3O
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: -1335.23445221 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9651 0.5327 -2.5253 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9909 -154.0082 -171.1602 6.2219 -5.2674 2.3189

JOB |

Energies

Energy Value Units
SCF Done: -1335.23445221 Eh
Zero-point correction 0.367251 Eh
Thermal correction to Energy 0.391174 Eh
Thermal correction to Enthalpy 0.392119 Eh
Thermal correction to Gibbs Free Energy 0.308882 Eh
Sum of electronic and zero-point Energies -1334.867201 Eh
Sum of electronic and thermal Energies -1334.843278 Eh
Sum of electronic and thermal Enthalpies -1334.842334 Eh
Sum of electronic and thermal Free Energies -1334.925570 Eh

Spin

S^2

S**2 before annihilation = 0.7901

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9651 0.5327 -2.5253 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9909 -154.0082 -171.1602 6.2219 -5.2674 2.3190

JOB |

Energies

Energy Value Units
SCF Done: -1336.34977695 Eh

Energy Value Units
HF -1336.3497769 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1113 0.5524 -2.7143 5.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1670 -154.0772 -171.9801 6.4538 -5.3558 2.5006

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