GENERAL INFO

Title: HD-Ph-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322323
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C16H14ClN3O2
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: -1392.15533465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 2.0002 -9.1376 9.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2467 -132.2082 -127.4108 40.1617 -3.5530 14.0222

JOB |

Energies

Energy Value Units
SCF Done: -1392.15533465 Eh
Zero-point correction 0.277231 Eh
Thermal correction to Energy 0.297064 Eh
Thermal correction to Enthalpy 0.298008 Eh
Thermal correction to Gibbs Free Energy 0.225145 Eh
Sum of electronic and zero-point Energies -1391.878104 Eh
Sum of electronic and thermal Energies -1391.858270 Eh
Sum of electronic and thermal Enthalpies -1391.857326 Eh
Sum of electronic and thermal Free Energies -1391.930190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1706 2.0002 -9.1376 9.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2466 -132.2083 -127.4108 40.1619 -3.5530 14.0222

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