GENERAL INFO

Title: m_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319738
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16ClNO2
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1169.64356953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3583 1.6358 -4.6418 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7389 -106.1345 -104.2114 1.3038 11.7131 1.6764

JOB |

Energies

Energy Value Units
SCF Done: -1169.64356953 Eh
Zero-point correction 0.270071 Eh
Thermal correction to Energy 0.286444 Eh
Thermal correction to Enthalpy 0.287388 Eh
Thermal correction to Gibbs Free Energy 0.224274 Eh
Sum of electronic and zero-point Energies -1169.373498 Eh
Sum of electronic and thermal Energies -1169.357126 Eh
Sum of electronic and thermal Enthalpies -1169.356182 Eh
Sum of electronic and thermal Free Energies -1169.419295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3583 1.6358 -4.6418 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7389 -106.1345 -104.2114 1.3038 11.7131 1.6764

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