GENERAL INFO

Title: linuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403119
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O2
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: -1529.54606745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1354 -6.4524 0.9393 9.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5901 -99.0137 -103.8315 -5.0302 5.0880 -1.2374

JOB |

Energies

Energy Value Units
SCF Done: -1529.54606745 Eh
Zero-point correction 0.184220 Eh
Thermal correction to Energy 0.199408 Eh
Thermal correction to Enthalpy 0.200352 Eh
Thermal correction to Gibbs Free Energy 0.139747 Eh
Sum of electronic and zero-point Energies -1529.361847 Eh
Sum of electronic and thermal Energies -1529.346660 Eh
Sum of electronic and thermal Enthalpies -1529.345715 Eh
Sum of electronic and thermal Free Energies -1529.406320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1354 -6.4524 0.9393 9.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5901 -99.0137 -103.8315 -5.0302 5.0880 -1.2374

JOB |

Energies

Energy Value Units
SCF Done: -1529.54606745 Eh

Energy Value Units
HF -1529.5460674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1354 -6.4524 0.9393 9.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5901 -99.0137 -103.8315 -5.0302 5.0880 -1.2374

JOB |

Energies

Energy Value Units
SCF Done: -1529.54606745 Eh

Energy Value Units
HF -1529.5460674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1354 -6.4524 0.9393 9.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5901 -99.0137 -103.8315 -5.0302 5.0880 -1.2374

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.59855160 Eh

Energy Value Units
HF -1529.5985516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1534 -6.4500 0.8691 9.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8660 -98.9838 -103.3375 -5.2299 4.8000 -1.1214

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