GENERAL INFO

Title: clomeprop_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.67503951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4677 -1.1888 0.8464 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933

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Energies

Energy Value Units
SCF Done: -1744.67503951 Eh
Zero-point correction 0.276534 Eh
Thermal correction to Energy 0.296418 Eh
Thermal correction to Enthalpy 0.297363 Eh
Thermal correction to Gibbs Free Energy 0.225129 Eh
Sum of electronic and zero-point Energies -1744.398505 Eh
Sum of electronic and thermal Energies -1744.378621 Eh
Sum of electronic and thermal Enthalpies -1744.377677 Eh
Sum of electronic and thermal Free Energies -1744.449911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4677 -1.1888 0.8464 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5869 -128.6865 -143.6971 16.6503 -1.5669 2.1933

JOB |

Energies

Energy Value Units
SCF Done: -1744.67503951 Eh

Energy Value Units
HF -1744.6750395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4677 -1.1888 0.8464 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933

JOB |

Energies

Energy Value Units
SCF Done: -1744.67503951 Eh

Energy Value Units
HF -1744.6750395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4677 -1.1888 0.8464 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5870 -128.6865 -143.6971 16.6503 -1.5669 2.1933

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1744.74176239 Eh

Energy Value Units
HF -1744.7417624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3950 -1.1897 0.9147 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0178 -128.8602 -142.9919 16.4230 -1.4262 2.2865

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