GENERAL INFO

Title: /85 85_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475879
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BIN4
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: -894.255659462 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5192 0.6244 2.4118 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8060 -106.0794 -105.4964 -3.2734 -6.3293 -1.0232

JOB |

Energies

Energy Value Units
SCF Done: -894.255659462 Eh
Zero-point correction 0.267287 Eh
Thermal correction to Energy 0.284990 Eh
Thermal correction to Enthalpy 0.285934 Eh
Thermal correction to Gibbs Free Energy 0.218617 Eh
Sum of electronic and zero-point Energies -893.988373 Eh
Sum of electronic and thermal Energies -893.970670 Eh
Sum of electronic and thermal Enthalpies -893.969726 Eh
Sum of electronic and thermal Free Energies -894.037042 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5192 0.6244 2.4118 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8060 -106.0794 -105.4964 -3.2734 -6.3293 -1.0232

JOB |

Energies

Energy Value Units
SCF Done: -894.914076275 Eh

Energy Value Units
HF -894.9140763 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5606 0.6382 2.4786 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8618 -107.1600 -106.9582 -3.4747 -6.1269 -0.8882

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