GENERAL INFO

Title: mecoprop_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244833
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: -1073.81093215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -3.5266 0.5520 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8200 -86.1355 -90.1087 14.1859 1.0757 2.1085

JOB |

Energies

Energy Value Units
SCF Done: -1073.81093215 Eh
Zero-point correction 0.192686 Eh
Thermal correction to Energy 0.206634 Eh
Thermal correction to Enthalpy 0.207578 Eh
Thermal correction to Gibbs Free Energy 0.150432 Eh
Sum of electronic and zero-point Energies -1073.618246 Eh
Sum of electronic and thermal Energies -1073.604298 Eh
Sum of electronic and thermal Enthalpies -1073.603354 Eh
Sum of electronic and thermal Free Energies -1073.660500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -3.5266 0.5520 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8200 -86.1355 -90.1087 14.1859 1.0757 2.1085

JOB |

Energies

Energy Value Units
SCF Done: -1073.81093215 Eh

Energy Value Units
HF -1073.8109322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -3.5266 0.5520 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8200 -86.1355 -90.1087 14.1859 1.0757 2.1085

JOB |

Energies

Energy Value Units
SCF Done: -1073.81093215 Eh

Energy Value Units
HF -1073.8109322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -3.5266 0.5520 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8200 -86.1355 -90.1087 14.1859 1.0757 2.1085

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.85733639 Eh

Energy Value Units
HF -1073.8573364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7718 -3.4875 0.5681 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2795 -85.9298 -89.7595 14.3345 1.0198 2.0946

Report data Creative Commons License
This HTML file Creative Commons License