GENERAL INFO

Title: linuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403123
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: -1529.53360344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2879 -3.8706 0.3541 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3942 -99.3173 -104.0359 -3.3331 3.0949 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1529.53360344 Eh
Zero-point correction 0.184533 Eh
Thermal correction to Energy 0.199697 Eh
Thermal correction to Enthalpy 0.200641 Eh
Thermal correction to Gibbs Free Energy 0.140244 Eh
Sum of electronic and zero-point Energies -1529.349070 Eh
Sum of electronic and thermal Energies -1529.333906 Eh
Sum of electronic and thermal Enthalpies -1529.332962 Eh
Sum of electronic and thermal Free Energies -1529.393360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2879 -3.8706 0.3541 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3942 -99.3173 -104.0359 -3.3331 3.0949 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1529.53360344 Eh

Energy Value Units
HF -1529.5336034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2879 -3.8706 0.3541 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3942 -99.3173 -104.0359 -3.3331 3.0949 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1529.53360344 Eh

Energy Value Units
HF -1529.5336034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2879 -3.8706 0.3541 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3942 -99.3173 -104.0359 -3.3331 3.0949 -1.5929

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.58740208 Eh

Energy Value Units
HF -1529.5874021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2387 -3.8006 0.3030 6.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4909 -99.3132 -103.4889 -3.5154 2.8291 -1.4775

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