GENERAL INFO

Title: /49 49_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474989
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BIN2O
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: -1015.84209943 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6182 2.3725 -0.0065 10.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5251 -141.0393 -120.2848 -6.0961 0.0755 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -1015.84209943 Eh
Zero-point correction 0.349629 Eh
Thermal correction to Energy 0.371487 Eh
Thermal correction to Enthalpy 0.372432 Eh
Thermal correction to Gibbs Free Energy 0.286987 Eh
Sum of electronic and zero-point Energies -1015.492470 Eh
Sum of electronic and thermal Energies -1015.470612 Eh
Sum of electronic and thermal Enthalpies -1015.469668 Eh
Sum of electronic and thermal Free Energies -1015.555113 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6182 2.3725 -0.0065 10.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5252 -141.0393 -120.2848 -6.0961 0.0755 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -1016.62686633 Eh

Energy Value Units
HF -1016.6268663 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5962 2.2039 -0.0081 10.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1066 -141.6407 -121.2525 -5.0401 0.0900 -0.3282

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