GENERAL INFO

Title: /39 39_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474747
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BIN
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: -768.803127511 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7812 3.9909 0.6570 7.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3500 -106.1481 -94.8669 -9.5050 0.7037 -1.4498

JOB |

Energies

Energy Value Units
SCF Done: -768.803127511 Eh
Zero-point correction 0.260815 Eh
Thermal correction to Energy 0.278355 Eh
Thermal correction to Enthalpy 0.279299 Eh
Thermal correction to Gibbs Free Energy 0.206317 Eh
Sum of electronic and zero-point Energies -768.542313 Eh
Sum of electronic and thermal Energies -768.524773 Eh
Sum of electronic and thermal Enthalpies -768.523828 Eh
Sum of electronic and thermal Free Energies -768.596810 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7812 3.9909 0.6570 7.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3500 -106.1481 -94.8669 -9.5049 0.7036 -1.4498

JOB |

Energies

Energy Value Units
SCF Done: -769.317403921 Eh

Energy Value Units
HF -769.3174039 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7999 3.8175 0.6538 7.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7864 -106.6122 -95.5703 -9.7050 0.6815 -1.3612

Report data Creative Commons License
This HTML file Creative Commons License