GENERAL INFO

Title: /DCM/EG_LG_DCM hcooo_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32813
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 CS NOp 2

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: -264.489578066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 5.1002 0.0000 5.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4187 -32.7362 -24.8278 -5.1022 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.489578066 Eh
Zero-point correction 0.024113 Eh
Thermal correction to Energy 0.027879 Eh
Thermal correction to Enthalpy 0.028823 Eh
Thermal correction to Gibbs Free Energy -0.001865 Eh
Sum of electronic and zero-point Energies -264.465465 Eh
Sum of electronic and thermal Energies -264.461699 Eh
Sum of electronic and thermal Enthalpies -264.460755 Eh
Sum of electronic and thermal Free Energies -264.491443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 5.1002 0.0000 5.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4187 -32.7362 -24.8278 -5.1022 0.0000 -0.0000

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