GENERAL INFO

Title: IM1_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320268
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: -920.717549958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7882 -3.9582 1.0197 15.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3010 -100.8146 -100.7889 31.3420 -1.8723 7.6803

JOB |

Energies

Energy Value Units
SCF Done: -920.717549958 Eh
Zero-point correction 0.321554 Eh
Thermal correction to Energy 0.339638 Eh
Thermal correction to Enthalpy 0.340582 Eh
Thermal correction to Gibbs Free Energy 0.274434 Eh
Sum of electronic and zero-point Energies -920.395996 Eh
Sum of electronic and thermal Energies -920.377912 Eh
Sum of electronic and thermal Enthalpies -920.376968 Eh
Sum of electronic and thermal Free Energies -920.443116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7882 -3.9582 1.0197 15.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3010 -100.8146 -100.7889 31.3420 -1.8723 7.6803

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