GENERAL INFO

Title: ch3nh3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35165
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6N
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: -96.3508744087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 -0.0159 -1.0193 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9008 -10.3843 -10.1701 0.0036 0.1644 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -96.3508744087 Eh
Zero-point correction 0.080120 Eh
Thermal correction to Energy 0.083515 Eh
Thermal correction to Enthalpy 0.084459 Eh
Thermal correction to Gibbs Free Energy 0.056998 Eh
Sum of electronic and zero-point Energies -96.270755 Eh
Sum of electronic and thermal Energies -96.267359 Eh
Sum of electronic and thermal Enthalpies -96.266415 Eh
Sum of electronic and thermal Free Energies -96.293876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 -0.0159 -1.0193 1.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9008 -10.3843 -10.1701 0.0036 0.1644 0.0034

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