GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320314
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: -920.322069063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5125 1.7421 0.6644 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5533 -111.9405 -113.3862 20.3301 -3.2412 -4.8897

JOB |

Energies

Energy Value Units
SCF Done: -920.322069063 Eh
Zero-point correction 0.308334 Eh
Thermal correction to Energy 0.326492 Eh
Thermal correction to Enthalpy 0.327436 Eh
Thermal correction to Gibbs Free Energy 0.260935 Eh
Sum of electronic and zero-point Energies -920.013735 Eh
Sum of electronic and thermal Energies -919.995577 Eh
Sum of electronic and thermal Enthalpies -919.994633 Eh
Sum of electronic and thermal Free Energies -920.061134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 1.7421 0.6644 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5533 -111.9405 -113.3862 20.3301 -3.2412 -4.8897

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