GENERAL INFO

Title: /pKa PMP+·
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479638
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C8H10O
Calculation type: Single point Minimum
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: -385.770354881 Eh
Zero-point correction 0.161439 Eh
Thermal correction to Energy 0.170340 Eh
Thermal correction to Enthalpy 0.171285 Eh
Thermal correction to Gibbs Free Energy 0.126441 Eh
Sum of electronic and zero-point Energies -385.608916 Eh
Sum of electronic and thermal Energies -385.600015 Eh
Sum of electronic and thermal Enthalpies -385.599070 Eh
Sum of electronic and thermal Free Energies -385.643914 Eh

Spin

S^2

S**2 before annihilation = 0.7679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1399 -1.2318 0.0178 1.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0082 -40.5172 -52.7078 2.9685 0.0584 -0.0076

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