GENERAL INFO

Title: /124 124_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476711
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H22BIN
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: -733.154411053 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2998 2.5458 2.3137 6.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4508 -96.6727 -101.2247 6.6093 2.7579 -0.5658

JOB |

Energies

Energy Value Units
SCF Done: -733.154411053 Eh
Zero-point correction 0.303127 Eh
Thermal correction to Energy 0.320995 Eh
Thermal correction to Enthalpy 0.321939 Eh
Thermal correction to Gibbs Free Energy 0.249483 Eh
Sum of electronic and zero-point Energies -732.851284 Eh
Sum of electronic and thermal Energies -732.833416 Eh
Sum of electronic and thermal Enthalpies -732.832472 Eh
Sum of electronic and thermal Free Energies -732.904928 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2998 2.5458 2.3137 6.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4508 -96.6727 -101.2247 6.6093 2.7579 -0.5658

JOB |

Energies

Energy Value Units
SCF Done: -733.632155504 Eh

Energy Value Units
HF -733.6321555 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 2.3939 2.2013 6.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0556 -97.6140 -101.9829 6.3211 2.7372 -0.4983

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