GENERAL INFO

Title: /121 121_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476646
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H28BIO3P
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: -1629.43253305 Eh

Spin

S^2

S**2 before annihilation = 0.7684

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9234 2.2312 2.7879 3.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8119 -169.3818 -175.1843 -8.2235 -0.2299 4.1943

JOB |

Energies

Energy Value Units
SCF Done: -1629.43253305 Eh
Zero-point correction 0.441891 Eh
Thermal correction to Energy 0.471799 Eh
Thermal correction to Enthalpy 0.472744 Eh
Thermal correction to Gibbs Free Energy 0.375487 Eh
Sum of electronic and zero-point Energies -1628.990642 Eh
Sum of electronic and thermal Energies -1628.960734 Eh
Sum of electronic and thermal Enthalpies -1628.959790 Eh
Sum of electronic and thermal Free Energies -1629.057046 Eh

Spin

S^2

S**2 before annihilation = 0.7684

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9234 2.2312 2.7879 3.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8119 -169.3817 -175.1842 -8.2235 -0.2298 4.1943

JOB |

Energies

Energy Value Units
SCF Done: -1630.66593790 Eh

Energy Value Units
HF -1630.6659379 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9239 1.9608 2.6916 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3765 -170.7020 -175.8232 -8.4004 0.2930 4.2682

Report data Creative Commons License
This HTML file Creative Commons License