GENERAL INFO

Title: mecoprop_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378066
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: -1073.81338459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -0.7727 -2.6177 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8592 -78.3518 -94.7155 -9.5642 -4.6069 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1073.81338459 Eh
Zero-point correction 0.192730 Eh
Thermal correction to Energy 0.206601 Eh
Thermal correction to Enthalpy 0.207545 Eh
Thermal correction to Gibbs Free Energy 0.150896 Eh
Sum of electronic and zero-point Energies -1073.620654 Eh
Sum of electronic and thermal Energies -1073.606784 Eh
Sum of electronic and thermal Enthalpies -1073.605840 Eh
Sum of electronic and thermal Free Energies -1073.662489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -0.7727 -2.6177 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8592 -78.3518 -94.7155 -9.5642 -4.6069 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1073.81338459 Eh

Energy Value Units
HF -1073.8133846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -0.7727 -2.6177 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8592 -78.3518 -94.7155 -9.5642 -4.6069 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1073.81338459 Eh

Energy Value Units
HF -1073.8133846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -0.7727 -2.6177 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8592 -78.3518 -94.7155 -9.5642 -4.6069 0.6358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1073.85985783 Eh

Energy Value Units
HF -1073.8598578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9504 -0.6768 -2.6710 5.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9617 -78.2467 -94.3686 -9.4927 -4.7966 0.6897

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