GENERAL INFO

Title: /133 133_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476903
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H35BIN2
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: -1633.15742769 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 1.5581 3.4118 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9314 -214.7780 -226.7498 -8.9725 3.5847 -8.5710

JOB |

Energies

Energy Value Units
SCF Done: -1633.15742769 Eh
Zero-point correction 0.590384 Eh
Thermal correction to Energy 0.623879 Eh
Thermal correction to Enthalpy 0.624823 Eh
Thermal correction to Gibbs Free Energy 0.518662 Eh
Sum of electronic and zero-point Energies -1632.567044 Eh
Sum of electronic and thermal Energies -1632.533549 Eh
Sum of electronic and thermal Enthalpies -1632.532604 Eh
Sum of electronic and thermal Free Energies -1632.638765 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 1.5581 3.4118 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9313 -214.7780 -226.7498 -8.9725 3.5847 -8.5710

JOB |

Energies

Energy Value Units
SCF Done: -1634.57297239 Eh

Energy Value Units
HF -1634.5729724 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 1.4780 3.3079 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0130 -215.7900 -227.7204 -8.6546 3.6406 -8.6233

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