GENERAL INFO

Title: /99 99_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476153
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BIN2
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: -863.368749695 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4429 4.5331 0.0019 12.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7936 -122.2811 -107.3519 8.3814 0.0255 -0.0417

JOB |

Energies

Energy Value Units
SCF Done: -863.368749695 Eh
Zero-point correction 0.306705 Eh
Thermal correction to Energy 0.327155 Eh
Thermal correction to Enthalpy 0.328099 Eh
Thermal correction to Gibbs Free Energy 0.246927 Eh
Sum of electronic and zero-point Energies -863.062044 Eh
Sum of electronic and thermal Energies -863.041595 Eh
Sum of electronic and thermal Enthalpies -863.040651 Eh
Sum of electronic and thermal Free Energies -863.121823 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4429 4.5331 0.0019 12.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7936 -122.2811 -107.3519 8.3814 0.0255 -0.0417

JOB |

Energies

Energy Value Units
SCF Done: -863.984613944 Eh

Energy Value Units
HF -863.9846139 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3788 4.3134 0.0019 12.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5349 -122.9483 -108.3738 8.8061 0.0267 -0.0390

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