GENERAL INFO

Title: monuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403103
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11ClN2O
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: -994.738057338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9142 6.7600 0.0063 8.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -79.7332 -88.1250 12.4642 0.0138 -0.0222

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Energies

Energy Value Units
SCF Done: -994.738057338 Eh
Zero-point correction 0.189862 Eh
Thermal correction to Energy 0.201490 Eh
Thermal correction to Enthalpy 0.202434 Eh
Thermal correction to Gibbs Free Energy 0.150849 Eh
Sum of electronic and zero-point Energies -994.548195 Eh
Sum of electronic and thermal Energies -994.536568 Eh
Sum of electronic and thermal Enthalpies -994.535623 Eh
Sum of electronic and thermal Free Energies -994.587208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9142 6.7600 0.0063 8.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -79.7332 -88.1250 12.4642 0.0138 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -994.738057338 Eh

Energy Value Units
HF -994.7380573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9142 6.7600 0.0063 8.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -79.7332 -88.1250 12.4642 0.0138 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -994.738057338 Eh

Energy Value Units
HF -994.7380573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9142 6.7600 0.0063 8.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -79.7332 -88.1250 12.4642 0.0138 -0.0222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -994.779900618 Eh

Energy Value Units
HF -994.7799006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9324 6.6765 0.0063 8.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5668 -79.7555 -87.6729 12.2904 0.0139 -0.0219

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