GENERAL INFO

Title: dichlorprop_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378122
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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: -1494.10268934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3949 -3.6773 -3.1342 6.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -89.7655 -100.0284 -9.1776 -4.2932 -0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1494.10268934 Eh
Zero-point correction 0.155965 Eh
Thermal correction to Energy 0.169341 Eh
Thermal correction to Enthalpy 0.170285 Eh
Thermal correction to Gibbs Free Energy 0.114349 Eh
Sum of electronic and zero-point Energies -1493.946724 Eh
Sum of electronic and thermal Energies -1493.933349 Eh
Sum of electronic and thermal Enthalpies -1493.932404 Eh
Sum of electronic and thermal Free Energies -1493.988341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3949 -3.6773 -3.1342 6.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -89.7655 -100.0284 -9.1776 -4.2932 -0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1494.10268934 Eh

Energy Value Units
HF -1494.1026893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3949 -3.6773 -3.1342 6.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -89.7655 -100.0284 -9.1776 -4.2932 -0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1494.10268934 Eh

Energy Value Units
HF -1494.1026893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3949 -3.6773 -3.1342 6.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -89.7655 -100.0284 -9.1776 -4.2932 -0.4899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.15238198 Eh

Energy Value Units
HF -1494.152382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4610 -3.5746 -3.1880 6.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3683 -89.5908 -99.6070 -9.0856 -4.4858 -0.4129

Report data Creative Commons License
This HTML file Creative Commons License