GENERAL INFO

Title: /89 89_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475938
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BIN
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: -773.569081014 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 -2.0566 0.7020 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2687 -117.8832 -106.3148 -10.3628 0.7894 2.3501

JOB |

Energies

Energy Value Units
SCF Done: -773.569081014 Eh
Zero-point correction 0.353752 Eh
Thermal correction to Energy 0.372712 Eh
Thermal correction to Enthalpy 0.373656 Eh
Thermal correction to Gibbs Free Energy 0.304618 Eh
Sum of electronic and zero-point Energies -773.215329 Eh
Sum of electronic and thermal Energies -773.196369 Eh
Sum of electronic and thermal Enthalpies -773.195425 Eh
Sum of electronic and thermal Free Energies -773.264463 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 -2.0566 0.7020 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2687 -117.8832 -106.3148 -10.3628 0.7894 2.3501

JOB |

Energies

Energy Value Units
SCF Done: -774.095487906 Eh

Energy Value Units
HF -774.0954879 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3846 -1.8010 0.6724 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5746 -118.7800 -107.2152 -10.4645 0.7719 2.3129

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