GENERAL INFO

Title: Py1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C13H18NO4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -861.516123619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5361 -2.5560 -5.6088 11.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1674 -97.5291 -97.5631 13.7641 -14.5029 7.9348

JOB |

Energies

Energy Value Units
SCF Done: -861.516123619 Eh
Zero-point correction 0.304952 Eh
Thermal correction to Energy 0.323165 Eh
Thermal correction to Enthalpy 0.324109 Eh
Thermal correction to Gibbs Free Energy 0.256127 Eh
Sum of electronic and zero-point Energies -861.211171 Eh
Sum of electronic and thermal Energies -861.192959 Eh
Sum of electronic and thermal Enthalpies -861.192015 Eh
Sum of electronic and thermal Free Energies -861.259996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5361 -2.5560 -5.6088 11.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1674 -97.5291 -97.5631 13.7641 -14.5029 7.9348

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