GENERAL INFO

Title: /82 82_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475787
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BIN2O2
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: -935.191924920 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7776 6.5902 -0.6633 8.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6178 -104.8231 -111.6895 0.4907 -7.7716 2.6499

JOB |

Energies

Energy Value Units
SCF Done: -935.191924920 Eh
Zero-point correction 0.265156 Eh
Thermal correction to Energy 0.282803 Eh
Thermal correction to Enthalpy 0.283747 Eh
Thermal correction to Gibbs Free Energy 0.215810 Eh
Sum of electronic and zero-point Energies -934.926769 Eh
Sum of electronic and thermal Energies -934.909122 Eh
Sum of electronic and thermal Enthalpies -934.908178 Eh
Sum of electronic and thermal Free Energies -934.976115 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7776 6.5902 -0.6633 8.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6178 -104.8231 -111.6895 0.4907 -7.7716 2.6499

JOB |

Energies

Energy Value Units
SCF Done: -935.899772556 Eh

Energy Value Units
HF -935.8997726 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8971 6.4652 -0.5965 8.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9229 -105.8988 -112.5860 0.6689 -7.6641 2.5118

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