GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320312
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H14O4
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: -804.624787286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 0.2089 4.0709 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2776 -83.8548 -109.4466 9.7740 -3.8420 5.9831

JOB |

Energies

Energy Value Units
SCF Done: -804.624787286 Eh
Zero-point correction 0.253977 Eh
Thermal correction to Energy 0.268014 Eh
Thermal correction to Enthalpy 0.268958 Eh
Thermal correction to Gibbs Free Energy 0.213357 Eh
Sum of electronic and zero-point Energies -804.370810 Eh
Sum of electronic and thermal Energies -804.356774 Eh
Sum of electronic and thermal Enthalpies -804.355829 Eh
Sum of electronic and thermal Free Energies -804.411431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 0.2089 4.0709 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2776 -83.8548 -109.4466 9.7740 -3.8419 5.9831

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