GENERAL INFO

Title: /41 41_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474821
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIN
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: -847.351704625 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 2.3513 1.2817 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4937 -119.1776 -110.5090 -0.5625 -2.0995 2.9728

JOB |

Energies

Energy Value Units
SCF Done: -847.351704625 Eh
Zero-point correction 0.319097 Eh
Thermal correction to Energy 0.338118 Eh
Thermal correction to Enthalpy 0.339062 Eh
Thermal correction to Gibbs Free Energy 0.267646 Eh
Sum of electronic and zero-point Energies -847.032607 Eh
Sum of electronic and thermal Energies -847.013587 Eh
Sum of electronic and thermal Enthalpies -847.012643 Eh
Sum of electronic and thermal Free Energies -847.084059 Eh

Spin

S^2

S**2 before annihilation = 0.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 2.3513 1.2817 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4937 -119.1776 -110.5090 -0.5625 -2.0995 2.9728

JOB |

Energies

Energy Value Units
SCF Done: -847.950171597 Eh

Energy Value Units
HF -847.9501716 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 2.3108 1.3873 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3721 -119.6965 -111.5004 -0.4443 -2.2519 2.8578

Report data Creative Commons License
This HTML file Creative Commons License