GENERAL INFO

Title: IM26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320298
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: -805.016719406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1815 -0.0924 3.1450 7.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4747 -73.2556 -89.6397 -10.2984 -11.2103 -1.6075

JOB |

Energies

Energy Value Units
SCF Done: -805.016719406 Eh
Zero-point correction 0.266749 Eh
Thermal correction to Energy 0.280999 Eh
Thermal correction to Enthalpy 0.281943 Eh
Thermal correction to Gibbs Free Energy 0.226455 Eh
Sum of electronic and zero-point Energies -804.749971 Eh
Sum of electronic and thermal Energies -804.735720 Eh
Sum of electronic and thermal Enthalpies -804.734776 Eh
Sum of electronic and thermal Free Energies -804.790264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1815 -0.0924 3.1450 7.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4747 -73.2556 -89.6397 -10.2984 -11.2103 -1.6075

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