GENERAL INFO

Title: 2_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320313
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H18O5
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: 0 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: -920.322183642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 0.6903 2.0055 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8345 -114.8691 -109.0317 19.3755 5.9329 -3.2123

JOB |

Energies

Energy Value Units
SCF Done: -920.322183642 Eh
Zero-point correction 0.308268 Eh
Thermal correction to Energy 0.326409 Eh
Thermal correction to Enthalpy 0.327353 Eh
Thermal correction to Gibbs Free Energy 0.260052 Eh
Sum of electronic and zero-point Energies -920.013916 Eh
Sum of electronic and thermal Energies -919.995775 Eh
Sum of electronic and thermal Enthalpies -919.994830 Eh
Sum of electronic and thermal Free Energies -920.062132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 0.6903 2.0055 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8345 -114.8691 -109.0318 19.3755 5.9329 -3.2123

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