GENERAL INFO

Title: bod-A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116501
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C31H31BF2N2
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1534.21233870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3193 -4.1815 -0.2923 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2390 -279.1595 -200.6208 -85.6409 0.3546 -4.0818

JOB |

Energies

Energy Value Units
SCF Done: -1534.21233870 Eh
Zero-point correction 0.547007 Eh
Thermal correction to Energy 0.582254 Eh
Thermal correction to Enthalpy 0.583198 Eh
Thermal correction to Gibbs Free Energy 0.475365 Eh
Sum of electronic and zero-point Energies -1533.665331 Eh
Sum of electronic and thermal Energies -1533.630085 Eh
Sum of electronic and thermal Enthalpies -1533.629141 Eh
Sum of electronic and thermal Free Energies -1533.736974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3193 -4.1815 -0.2923 6.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2391 -279.1596 -200.6208 -85.6411 0.3546 -4.0818

Report data Creative Commons License
This HTML file Creative Commons License