GENERAL INFO

Title: propachlor_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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: -1018.01000518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3780 -1.7409 0.1752 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3808 -88.9667 -83.7743 -0.3440 0.3302 -0.2770

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Energies

Energy Value Units
SCF Done: -1018.01000518 Eh
Zero-point correction 0.230027 Eh
Thermal correction to Energy 0.243959 Eh
Thermal correction to Enthalpy 0.244903 Eh
Thermal correction to Gibbs Free Energy 0.188000 Eh
Sum of electronic and zero-point Energies -1017.779978 Eh
Sum of electronic and thermal Energies -1017.766046 Eh
Sum of electronic and thermal Enthalpies -1017.765102 Eh
Sum of electronic and thermal Free Energies -1017.822005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3780 -1.7409 0.1752 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3808 -88.9667 -83.7743 -0.3440 0.3302 -0.2770

JOB |

Energies

Energy Value Units
SCF Done: -1018.01000518 Eh

Energy Value Units
HF -1018.0100052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3780 -1.7409 0.1752 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3808 -88.9667 -83.7743 -0.3440 0.3302 -0.2770

JOB |

Energies

Energy Value Units
SCF Done: -1018.01000518 Eh

Energy Value Units
HF -1018.0100052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3780 -1.7409 0.1752 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3808 -88.9667 -83.7743 -0.3440 0.3302 -0.2770

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.05082197 Eh

Energy Value Units
HF -1018.050822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2754 -1.6785 0.1572 8.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0088 -88.8653 -83.7208 -0.3288 0.3133 -0.3097

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