GENERAL INFO

Title: /Marcus_Theory/SET/Landa_Nuclear C1_i
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C17H17NO3
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2
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: -937.471762504 Eh
Zero-point correction 0.314852 Eh
Thermal correction to Energy 0.331471 Eh
Thermal correction to Enthalpy 0.332415 Eh
Thermal correction to Gibbs Free Energy 0.268077 Eh
Sum of electronic and zero-point Energies -937.156911 Eh
Sum of electronic and thermal Energies -937.140292 Eh
Sum of electronic and thermal Enthalpies -937.139348 Eh
Sum of electronic and thermal Free Energies -937.203685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 2.7105 -1.0969 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7979 -115.3783 -118.6115 5.8822 -9.8364 0.6660

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