GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3ph2_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32787
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5P
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: 0 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: -382.495687468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2513 0.0000 1.0625 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8394 -21.2456 -23.5658 -0.0001 1.7973 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -382.495687468 Eh
Zero-point correction 0.054226 Eh
Thermal correction to Energy 0.058020 Eh
Thermal correction to Enthalpy 0.058965 Eh
Thermal correction to Gibbs Free Energy 0.029681 Eh
Sum of electronic and zero-point Energies -382.441461 Eh
Sum of electronic and thermal Energies -382.437667 Eh
Sum of electronic and thermal Enthalpies -382.436723 Eh
Sum of electronic and thermal Free Energies -382.466007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2513 0.0000 1.0625 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8394 -21.2456 -23.5658 -0.0001 1.7973 -0.0001

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