GENERAL INFO

Title: /82 82_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475786
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: -935.173518028 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 -0.7012 -0.0292 2.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9870 -97.1574 -106.6735 1.0228 0.9213 0.0887

JOB |

Energies

Energy Value Units
SCF Done: -935.173518028 Eh
Zero-point correction 0.265852 Eh
Thermal correction to Energy 0.283209 Eh
Thermal correction to Enthalpy 0.284153 Eh
Thermal correction to Gibbs Free Energy 0.215759 Eh
Sum of electronic and zero-point Energies -934.907666 Eh
Sum of electronic and thermal Energies -934.890309 Eh
Sum of electronic and thermal Enthalpies -934.889365 Eh
Sum of electronic and thermal Free Energies -934.957759 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 -0.7012 -0.0292 2.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9870 -97.1574 -106.6735 1.0228 0.9213 0.0887

JOB |

Energies

Energy Value Units
SCF Done: -935.887668672 Eh

Energy Value Units
HF -935.8876687 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0417 -0.7494 -0.0290 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7736 -98.6222 -107.3338 1.2230 0.9370 0.0899

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