GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320264
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H15O4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -805.003259869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8287 -0.2385 -0.0705 11.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4404 -71.6744 -94.8779 6.1946 -6.4906 -5.0744

JOB |

Energies

Energy Value Units
SCF Done: -805.003259869 Eh
Zero-point correction 0.266703 Eh
Thermal correction to Energy 0.280853 Eh
Thermal correction to Enthalpy 0.281797 Eh
Thermal correction to Gibbs Free Energy 0.226204 Eh
Sum of electronic and zero-point Energies -804.736557 Eh
Sum of electronic and thermal Energies -804.722407 Eh
Sum of electronic and thermal Enthalpies -804.721463 Eh
Sum of electronic and thermal Free Energies -804.777056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8287 -0.2385 -0.0705 11.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4404 -71.6743 -94.8779 6.1946 -6.4905 -5.0744

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