GENERAL INFO

Title: HD-Ph-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322324
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C17H17N3O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -971.977526930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1458 3.6467 -8.3907 9.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9147 -129.1181 -122.5050 31.5136 -3.1997 13.1456

JOB |

Energies

Energy Value Units
SCF Done: -971.977526930 Eh
Zero-point correction 0.313565 Eh
Thermal correction to Energy 0.334144 Eh
Thermal correction to Enthalpy 0.335088 Eh
Thermal correction to Gibbs Free Energy 0.260024 Eh
Sum of electronic and zero-point Energies -971.663962 Eh
Sum of electronic and thermal Energies -971.643383 Eh
Sum of electronic and thermal Enthalpies -971.642439 Eh
Sum of electronic and thermal Free Energies -971.717503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1458 3.6467 -8.3907 9.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9147 -129.1182 -122.5051 31.5138 -3.1997 13.1456

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