GENERAL INFO

Title: /43 43_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474859
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BIN
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: -885.443440154 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 2.1901 0.8605 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5731 -117.7181 -116.2428 -3.3771 -2.2330 1.5449

JOB |

Energies

Energy Value Units
SCF Done: -885.443440154 Eh
Zero-point correction 0.329082 Eh
Thermal correction to Energy 0.347775 Eh
Thermal correction to Enthalpy 0.348719 Eh
Thermal correction to Gibbs Free Energy 0.278054 Eh
Sum of electronic and zero-point Energies -885.114358 Eh
Sum of electronic and thermal Energies -885.095665 Eh
Sum of electronic and thermal Enthalpies -885.094721 Eh
Sum of electronic and thermal Free Energies -885.165386 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 2.1901 0.8605 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5731 -117.7181 -116.2428 -3.3771 -2.2330 1.5449

JOB |

Energies

Energy Value Units
SCF Done: -886.079674559 Eh

Energy Value Units
HF -886.0796746 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 2.1131 0.9292 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4274 -118.2164 -117.1362 -3.8624 -2.3542 1.3068

Report data Creative Commons License
This HTML file Creative Commons License