GENERAL INFO

Title: IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320297
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H15O4
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: -804.953474446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5407 -3.6677 2.6701 9.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7820 -75.6350 -93.4328 26.4669 -9.6633 2.6666

JOB |

Energies

Energy Value Units
SCF Done: -804.953474446 Eh
Zero-point correction 0.264248 Eh
Thermal correction to Energy 0.279103 Eh
Thermal correction to Enthalpy 0.280047 Eh
Thermal correction to Gibbs Free Energy 0.222296 Eh
Sum of electronic and zero-point Energies -804.689226 Eh
Sum of electronic and thermal Energies -804.674371 Eh
Sum of electronic and thermal Enthalpies -804.673427 Eh
Sum of electronic and thermal Free Energies -804.731178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5407 -3.6677 2.6701 9.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7819 -75.6350 -93.4328 26.4669 -9.6633 2.6666

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