GENERAL INFO

Title: /22 22_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474370
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: -1222.01116380 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1727 4.2757 -0.0015 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8843 -127.6086 -153.5542 2.2938 -0.0020 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1222.01116380 Eh
Zero-point correction 0.353822 Eh
Thermal correction to Energy 0.376954 Eh
Thermal correction to Enthalpy 0.377898 Eh
Thermal correction to Gibbs Free Energy 0.294117 Eh
Sum of electronic and zero-point Energies -1221.657342 Eh
Sum of electronic and thermal Energies -1221.634210 Eh
Sum of electronic and thermal Enthalpies -1221.633266 Eh
Sum of electronic and thermal Free Energies -1221.717047 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1727 4.2757 -0.0015 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8843 -127.6086 -153.5542 2.2938 -0.0020 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1222.99893177 Eh

Energy Value Units
HF -1222.9989318 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3304 4.2646 -0.0016 6.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9396 -127.9331 -154.1030 2.5866 -0.0021 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License