GENERAL INFO

Title: /42 42_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474843
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BIN
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: -808.092206868 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7478 4.3171 0.2129 8.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4594 -105.3297 -106.7874 12.1286 4.2465 -2.7377

JOB |

Energies

Energy Value Units
SCF Done: -808.092206868 Eh
Zero-point correction 0.289303 Eh
Thermal correction to Energy 0.308740 Eh
Thermal correction to Enthalpy 0.309685 Eh
Thermal correction to Gibbs Free Energy 0.232529 Eh
Sum of electronic and zero-point Energies -807.802904 Eh
Sum of electronic and thermal Energies -807.783466 Eh
Sum of electronic and thermal Enthalpies -807.782522 Eh
Sum of electronic and thermal Free Energies -807.859677 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7478 4.3171 0.2129 8.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4594 -105.3297 -106.7874 12.1286 4.2464 -2.7377

JOB |

Energies

Energy Value Units
SCF Done: -808.648924801 Eh

Energy Value Units
HF -808.6489248 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7776 4.2335 0.2298 7.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8890 -106.1963 -107.9621 12.4734 4.4377 -2.7837

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