GENERAL INFO

Title: hcoo_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35168
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CHO2
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

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: -189.358525446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 -0.5382 -0.0000 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2050 -21.5690 -19.1787 -4.1618 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -189.358525446 Eh
Zero-point correction 0.020230 Eh
Thermal correction to Energy 0.023207 Eh
Thermal correction to Enthalpy 0.024152 Eh
Thermal correction to Gibbs Free Energy -0.003579 Eh
Sum of electronic and zero-point Energies -189.338296 Eh
Sum of electronic and thermal Energies -189.335318 Eh
Sum of electronic and thermal Enthalpies -189.334374 Eh
Sum of electronic and thermal Free Energies -189.362104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 -0.5382 -0.0000 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2050 -21.5690 -19.1787 -4.1618 -0.0000 0.0000

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