GENERAL INFO

Title: dichlorprop_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244915
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: -1494.09918890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -2.1568 0.4167 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3457 -91.2034 -95.6339 -7.0732 -1.4693 -2.6542

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Energies

Energy Value Units
SCF Done: -1494.09918890 Eh
Zero-point correction 0.155612 Eh
Thermal correction to Energy 0.169176 Eh
Thermal correction to Enthalpy 0.170120 Eh
Thermal correction to Gibbs Free Energy 0.112824 Eh
Sum of electronic and zero-point Energies -1493.943577 Eh
Sum of electronic and thermal Energies -1493.930013 Eh
Sum of electronic and thermal Enthalpies -1493.929069 Eh
Sum of electronic and thermal Free Energies -1493.986365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -2.1568 0.4167 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3457 -91.2034 -95.6339 -7.0732 -1.4693 -2.6542

JOB |

Energies

Energy Value Units
SCF Done: -1494.09918890 Eh

Energy Value Units
HF -1494.0991889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -2.1568 0.4167 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3457 -91.2034 -95.6339 -7.0732 -1.4693 -2.6542

JOB |

Energies

Energy Value Units
SCF Done: -1494.09918890 Eh

Energy Value Units
HF -1494.0991889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -2.1568 0.4167 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3457 -91.2034 -95.6339 -7.0732 -1.4693 -2.6542

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1494.14883165 Eh

Energy Value Units
HF -1494.1488316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0249 -2.0198 0.4310 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8093 -91.0822 -95.2192 -7.2413 -1.5247 -2.6638

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