GENERAL INFO

Title: /92 92_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476007
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H20BIN
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: -655.746871705 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3077 -3.2787 -0.2565 7.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7997 -92.8176 -87.0349 13.8089 0.7359 -0.4045

JOB |

Energies

Energy Value Units
SCF Done: -655.746871705 Eh
Zero-point correction 0.266948 Eh
Thermal correction to Energy 0.282501 Eh
Thermal correction to Enthalpy 0.283445 Eh
Thermal correction to Gibbs Free Energy 0.220866 Eh
Sum of electronic and zero-point Energies -655.479923 Eh
Sum of electronic and thermal Energies -655.464370 Eh
Sum of electronic and thermal Enthalpies -655.463426 Eh
Sum of electronic and thermal Free Energies -655.526006 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3077 -3.2787 -0.2565 7.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7997 -92.8176 -87.0349 13.8089 0.7359 -0.4045

JOB |

Energies

Energy Value Units
SCF Done: -656.149561350 Eh

Energy Value Units
HF -656.1495614 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2367 -3.1048 -0.2424 6.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2709 -93.4587 -87.8474 13.7154 0.7136 -0.3889

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