GENERAL INFO

Title: propanil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403060
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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: -1398.98849181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4570 -7.8177 0.0188 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0270 -85.0099 -92.7509 -12.3227 0.0632 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1398.98849181 Eh
Zero-point correction 0.163470 Eh
Thermal correction to Energy 0.175581 Eh
Thermal correction to Enthalpy 0.176525 Eh
Thermal correction to Gibbs Free Energy 0.121577 Eh
Sum of electronic and zero-point Energies -1398.825022 Eh
Sum of electronic and thermal Energies -1398.812911 Eh
Sum of electronic and thermal Enthalpies -1398.811967 Eh
Sum of electronic and thermal Free Energies -1398.866914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4570 -7.8177 0.0188 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0270 -85.0099 -92.7509 -12.3227 0.0632 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1398.98849181 Eh

Energy Value Units
HF -1398.9884918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4570 -7.8177 0.0188 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0270 -85.0099 -92.7509 -12.3227 0.0632 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1398.98849181 Eh

Energy Value Units
HF -1398.9884918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4570 -7.8177 0.0188 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0270 -85.0099 -92.7509 -12.3227 0.0632 0.0058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1399.03147132 Eh

Energy Value Units
HF -1399.0314713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4795 -7.7467 0.0184 8.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9842 -84.9729 -92.2717 -12.2445 0.0619 0.0056

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