GENERAL INFO

Title: mecoprop_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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: -1073.81255766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 1.7954 0.3254 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9393 -89.1048 -84.1373 3.3443 0.7278 -1.3875

JOB |

Energies

Energy Value Units
SCF Done: -1073.81255766 Eh
Zero-point correction 0.192959 Eh
Thermal correction to Energy 0.206774 Eh
Thermal correction to Enthalpy 0.207719 Eh
Thermal correction to Gibbs Free Energy 0.151197 Eh
Sum of electronic and zero-point Energies -1073.619598 Eh
Sum of electronic and thermal Energies -1073.605783 Eh
Sum of electronic and thermal Enthalpies -1073.604839 Eh
Sum of electronic and thermal Free Energies -1073.661361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 1.7954 0.3254 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9393 -89.1048 -84.1373 3.3443 0.7278 -1.3875

JOB |

Energies

Energy Value Units
SCF Done: -1073.81255766 Eh

Energy Value Units
HF -1073.8125577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 1.7954 0.3254 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9393 -89.1048 -84.1373 3.3443 0.7278 -1.3875

JOB |

Energies

Energy Value Units
SCF Done: -1073.81255766 Eh

Energy Value Units
HF -1073.8125577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 1.7954 0.3254 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9393 -89.1048 -84.1373 3.3443 0.7278 -1.3875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.85897991 Eh

Energy Value Units
HF -1073.8589799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5956 1.9419 0.3465 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2685 -89.0166 -83.8065 3.5517 0.7638 -1.3738

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