GENERAL INFO

Title: /31 31_tBuI_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474579
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BIN
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: -883.001707742 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5424 1.8700 3.3136 8.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5831 -109.7724 -118.5093 0.0567 -8.9951 -9.1975

JOB |

Energies

Energy Value Units
SCF Done: -883.001707742 Eh
Zero-point correction 0.280542 Eh
Thermal correction to Energy 0.299055 Eh
Thermal correction to Enthalpy 0.299999 Eh
Thermal correction to Gibbs Free Energy 0.224898 Eh
Sum of electronic and zero-point Energies -882.721166 Eh
Sum of electronic and thermal Energies -882.702653 Eh
Sum of electronic and thermal Enthalpies -882.701709 Eh
Sum of electronic and thermal Free Energies -882.776810 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5424 1.8700 3.3136 8.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5831 -109.7725 -118.5093 0.0567 -8.9951 -9.1975

JOB |

Energies

Energy Value Units
SCF Done: -883.633217535 Eh

Energy Value Units
HF -883.6332175 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5255 1.7439 3.1726 8.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0392 -110.2721 -119.0816 -0.0865 -9.2610 -9.0640

Report data Creative Commons License
This HTML file Creative Commons License