GENERAL INFO

Title: IM5_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320263
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: -804.998585072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9352 4.4430 0.6818 13.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9317 -81.2706 -95.5546 -9.8876 -1.0927 -7.9964

JOB |

Energies

Energy Value Units
SCF Done: -804.998585072 Eh
Zero-point correction 0.266177 Eh
Thermal correction to Energy 0.280502 Eh
Thermal correction to Enthalpy 0.281446 Eh
Thermal correction to Gibbs Free Energy 0.225183 Eh
Sum of electronic and zero-point Energies -804.732408 Eh
Sum of electronic and thermal Energies -804.718083 Eh
Sum of electronic and thermal Enthalpies -804.717139 Eh
Sum of electronic and thermal Free Energies -804.773402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9352 4.4430 0.6818 13.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9317 -81.2706 -95.5546 -9.8876 -1.0927 -7.9964

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