GENERAL INFO

Title: linuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403124
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

JOB |

Energies

Energy Value Units
SCF Done: -1529.53374244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 2.4135 0.5833 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6842 -100.8700 -104.0650 -10.3254 -1.7112 1.9722

JOB |

Energies

Energy Value Units
SCF Done: -1529.53374244 Eh
Zero-point correction 0.184574 Eh
Thermal correction to Energy 0.199750 Eh
Thermal correction to Enthalpy 0.200694 Eh
Thermal correction to Gibbs Free Energy 0.140187 Eh
Sum of electronic and zero-point Energies -1529.349168 Eh
Sum of electronic and thermal Energies -1529.333992 Eh
Sum of electronic and thermal Enthalpies -1529.333048 Eh
Sum of electronic and thermal Free Energies -1529.393555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 2.4135 0.5833 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6842 -100.8700 -104.0650 -10.3254 -1.7112 1.9722

JOB |

Energies

Energy Value Units
SCF Done: -1529.53374244 Eh

Energy Value Units
HF -1529.5337424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 2.4135 0.5833 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6842 -100.8700 -104.0650 -10.3254 -1.7112 1.9722

JOB |

Energies

Energy Value Units
SCF Done: -1529.53374244 Eh

Energy Value Units
HF -1529.5337424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5957 2.4135 0.5833 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6842 -100.8700 -104.0650 -10.3254 -1.7112 1.9722

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.58756757 Eh

Energy Value Units
HF -1529.5875676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5460 2.4009 0.5255 5.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7333 -100.8367 -103.5133 -10.1995 -1.5245 1.8402

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