GENERAL INFO

Title: /109 109_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476378
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H30BIN3O
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: -1341.24285569 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 -5.3957 0.3770 5.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6007 -187.2540 -180.0924 5.8976 1.2519 0.1668

JOB |

Energies

Energy Value Units
SCF Done: -1341.24285569 Eh
Zero-point correction 0.477898 Eh
Thermal correction to Energy 0.504823 Eh
Thermal correction to Enthalpy 0.505767 Eh
Thermal correction to Gibbs Free Energy 0.419324 Eh
Sum of electronic and zero-point Energies -1340.764958 Eh
Sum of electronic and thermal Energies -1340.738033 Eh
Sum of electronic and thermal Enthalpies -1340.737088 Eh
Sum of electronic and thermal Free Energies -1340.823532 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2442 -5.3957 0.3770 5.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6007 -187.2541 -180.0924 5.8976 1.2519 0.1668

JOB |

Energies

Energy Value Units
SCF Done: -1342.36663004 Eh

Energy Value Units
HF -1342.36663 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3191 -5.4717 0.2699 5.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5440 -188.3988 -180.8421 5.5606 1.3435 0.2131

Report data Creative Commons License
This HTML file Creative Commons License