GENERAL INFO

Title: /125 125_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476730
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BIN
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: -810.512553190 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 6.1673 0.0351 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3283 -110.6115 -109.5411 6.6289 -0.6146 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -810.512553190 Eh
Zero-point correction 0.341222 Eh
Thermal correction to Energy 0.359376 Eh
Thermal correction to Enthalpy 0.360320 Eh
Thermal correction to Gibbs Free Energy 0.291289 Eh
Sum of electronic and zero-point Energies -810.171332 Eh
Sum of electronic and thermal Energies -810.153177 Eh
Sum of electronic and thermal Enthalpies -810.152233 Eh
Sum of electronic and thermal Free Energies -810.221264 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 6.1673 0.0351 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3283 -110.6115 -109.5411 6.6288 -0.6146 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -811.068514322 Eh

Energy Value Units
HF -811.0685143 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7435 6.1638 0.0832 6.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8606 -111.8226 -110.2510 6.5585 -0.6212 -1.8063

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