GENERAL INFO

Title: dimethachlone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397579
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1511.16106142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1197 -0.0000 -0.0000 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9726 -109.6980 -112.3645 -0.0000 -0.0000 12.4485

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Energies

Energy Value Units
SCF Done: -1511.16106142 Eh
Zero-point correction 0.152085 Eh
Thermal correction to Energy 0.165115 Eh
Thermal correction to Enthalpy 0.166059 Eh
Thermal correction to Gibbs Free Energy 0.110166 Eh
Sum of electronic and zero-point Energies -1511.008976 Eh
Sum of electronic and thermal Energies -1510.995946 Eh
Sum of electronic and thermal Enthalpies -1510.995002 Eh
Sum of electronic and thermal Free Energies -1511.050896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1197 -0.0000 -0.0000 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9726 -109.6980 -112.3645 -0.0000 -0.0000 12.4485

JOB |

Energies

Energy Value Units
SCF Done: -1511.16106142 Eh

Energy Value Units
HF -1511.1610614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1197 -0.0000 -0.0000 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9726 -109.6980 -112.3645 -0.0000 -0.0000 12.4485

JOB |

Energies

Energy Value Units
SCF Done: -1511.16106142 Eh

Energy Value Units
HF -1511.1610614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1197 -0.0000 -0.0000 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9726 -109.6980 -112.3645 -0.0000 -0.0000 12.4485

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1511.21150670 Eh

Energy Value Units
HF -1511.2115067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0835 -0.0000 -0.0000 5.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0935 -109.4694 -111.8145 -0.0000 -0.0000 12.3104

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