GENERAL INFO

Title: host_molecule_(D)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3646
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C20H17BFN5O2
Calculation type: Single point Structure
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.15124474 Eh
Zero-point correction 0.354107 Eh
Thermal correction to Energy 0.377476 Eh
Thermal correction to Enthalpy 0.378420 Eh
Thermal correction to Gibbs Free Energy 0.299574 Eh
Sum of electronic and zero-point Energies -1319.797138 Eh
Sum of electronic and thermal Energies -1319.773769 Eh
Sum of electronic and thermal Enthalpies -1319.772825 Eh
Sum of electronic and thermal Free Energies -1319.851671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2738 1.8278 -2.0232 6.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5497 -147.8555 -177.1144 26.3405 -0.5022 -3.5357

Report data Creative Commons License
This HTML file Creative Commons License