GENERAL INFO

Title: mecoprop_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378067
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: -1073.81255779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5784 1.7950 0.3247 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9448 -89.1064 -84.1336 3.3444 0.7256 -1.3809

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Energies

Energy Value Units
SCF Done: -1073.81255779 Eh
Zero-point correction 0.192961 Eh
Thermal correction to Energy 0.206775 Eh
Thermal correction to Enthalpy 0.207719 Eh
Thermal correction to Gibbs Free Energy 0.151205 Eh
Sum of electronic and zero-point Energies -1073.619597 Eh
Sum of electronic and thermal Energies -1073.605783 Eh
Sum of electronic and thermal Enthalpies -1073.604838 Eh
Sum of electronic and thermal Free Energies -1073.661353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5784 1.7950 0.3247 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9448 -89.1064 -84.1336 3.3444 0.7256 -1.3809

JOB |

Energies

Energy Value Units
SCF Done: -1073.81255779 Eh

Energy Value Units
HF -1073.8125578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5784 1.7950 0.3247 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9448 -89.1064 -84.1336 3.3444 0.7256 -1.3809

JOB |

Energies

Energy Value Units
SCF Done: -1073.81255779 Eh

Energy Value Units
HF -1073.8125578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5784 1.7950 0.3247 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9448 -89.1064 -84.1336 3.3444 0.7256 -1.3809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.85898022 Eh

Energy Value Units
HF -1073.8589802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 1.9415 0.3458 3.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2740 -89.0181 -83.8029 3.5517 0.7615 -1.3673

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