GENERAL INFO

Title: ch3h2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66918
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5
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: -40.8584213657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 -0.1313 0.1084 0.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7363 -5.9592 -4.9483 0.4791 0.1254 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -40.8584213657 Eh
Zero-point correction 0.051348 Eh
Thermal correction to Energy 0.054782 Eh
Thermal correction to Enthalpy 0.055726 Eh
Thermal correction to Gibbs Free Energy 0.030931 Eh
Sum of electronic and zero-point Energies -40.807074 Eh
Sum of electronic and thermal Energies -40.803639 Eh
Sum of electronic and thermal Enthalpies -40.802695 Eh
Sum of electronic and thermal Free Energies -40.827490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 -0.1313 0.1084 0.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7363 -5.9592 -4.9483 0.4791 0.1254 0.0444

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