GENERAL INFO

Title: /22 22_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474369
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H20BIN3
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: -1222.01768913 Eh

Spin

S^2

S**2 before annihilation = 0.7910

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 0.0149 1.2020 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7585 -162.3275 -153.2018 12.1484 0.9447 -3.4987

JOB |

Energies

Energy Value Units
SCF Done: -1222.01768913 Eh
Zero-point correction 0.356536 Eh
Thermal correction to Energy 0.378839 Eh
Thermal correction to Enthalpy 0.379783 Eh
Thermal correction to Gibbs Free Energy 0.300646 Eh
Sum of electronic and zero-point Energies -1221.661153 Eh
Sum of electronic and thermal Energies -1221.638850 Eh
Sum of electronic and thermal Enthalpies -1221.637906 Eh
Sum of electronic and thermal Free Energies -1221.717043 Eh

Spin

S^2

S**2 before annihilation = 0.7910

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 0.0149 1.2020 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7585 -162.3275 -153.2018 12.1484 0.9447 -3.4987

JOB |

Energies

Energy Value Units
SCF Done: -1223.00680463 Eh

Energy Value Units
HF -1223.0068046 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 0.1213 1.2443 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2589 -163.3248 -153.7369 12.5352 0.9213 -3.7817

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