GENERAL INFO

Title: /pKa PMP·
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479639
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C8H9O
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -385.408746267 Eh
Zero-point correction 0.148483 Eh
Thermal correction to Energy 0.156568 Eh
Thermal correction to Enthalpy 0.157512 Eh
Thermal correction to Gibbs Free Energy 0.115427 Eh
Sum of electronic and zero-point Energies -385.260263 Eh
Sum of electronic and thermal Energies -385.252178 Eh
Sum of electronic and thermal Enthalpies -385.251234 Eh
Sum of electronic and thermal Free Energies -385.293319 Eh

Spin

S^2

S**2 before annihilation = 0.7784

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0962 -1.0496 0.0003 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2199 -49.4313 -58.2592 3.7666 0.0007 0.0004

Report data Creative Commons License
This HTML file Creative Commons License