GENERAL INFO

Title: diuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403156
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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: -1454.34174996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8481 3.2868 0.0113 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3205 -94.5356 -99.5395 13.1943 0.0288 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1454.34174996 Eh
Zero-point correction 0.180186 Eh
Thermal correction to Energy 0.193971 Eh
Thermal correction to Enthalpy 0.194915 Eh
Thermal correction to Gibbs Free Energy 0.136912 Eh
Sum of electronic and zero-point Energies -1454.161564 Eh
Sum of electronic and thermal Energies -1454.147779 Eh
Sum of electronic and thermal Enthalpies -1454.146835 Eh
Sum of electronic and thermal Free Energies -1454.204838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8481 3.2868 0.0113 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3205 -94.5356 -99.5395 13.1943 0.0288 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1454.34174996 Eh

Energy Value Units
HF -1454.34175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8481 3.2868 0.0113 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3205 -94.5356 -99.5395 13.1943 0.0288 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1454.34174996 Eh

Energy Value Units
HF -1454.34175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8481 3.2868 0.0113 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3205 -94.5356 -99.5395 13.1943 0.0288 -0.0127

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.39050595 Eh

Energy Value Units
HF -1454.3905059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7912 3.1915 0.0108 5.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2732 -94.6180 -98.9486 12.8102 0.0275 -0.0122

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