GENERAL INFO

Title: IM6_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320261
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H19O5
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: -920.728854825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8202 6.7312 0.2446 15.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0633 -87.1211 -101.2612 1.9427 0.4937 -3.7708

JOB |

Energies

Energy Value Units
SCF Done: -920.728854825 Eh
Zero-point correction 0.320933 Eh
Thermal correction to Energy 0.339238 Eh
Thermal correction to Enthalpy 0.340183 Eh
Thermal correction to Gibbs Free Energy 0.273831 Eh
Sum of electronic and zero-point Energies -920.407922 Eh
Sum of electronic and thermal Energies -920.389616 Eh
Sum of electronic and thermal Enthalpies -920.388672 Eh
Sum of electronic and thermal Free Energies -920.455024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8202 6.7312 0.2446 15.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0633 -87.1211 -101.2612 1.9427 0.4937 -3.7708

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