GENERAL INFO

Title: /pKa Bn+·
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479636
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H8
Calculation type: Single point Structure
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -271.211429342 Eh
Zero-point correction 0.126962 Eh
Thermal correction to Energy 0.133571 Eh
Thermal correction to Enthalpy 0.134515 Eh
Thermal correction to Gibbs Free Energy 0.094982 Eh
Sum of electronic and zero-point Energies -271.084468 Eh
Sum of electronic and thermal Energies -271.077859 Eh
Sum of electronic and thermal Enthalpies -271.076914 Eh
Sum of electronic and thermal Free Energies -271.116447 Eh

Spin

S^2

S**2 before annihilation = 0.7700

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 -0.0088 0.1459 0.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3803 -28.3072 -41.3815 -0.0317 0.3144 -0.0017

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