GENERAL INFO

Title: monuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403105
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

JOB |

Energies

Energy Value Units
SCF Done: -994.721982522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4033 3.9754 0.0018 5.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -994.721982522 Eh
Zero-point correction 0.189740 Eh
Thermal correction to Energy 0.202307 Eh
Thermal correction to Enthalpy 0.203251 Eh
Thermal correction to Gibbs Free Energy 0.148281 Eh
Sum of electronic and zero-point Energies -994.532243 Eh
Sum of electronic and thermal Energies -994.519676 Eh
Sum of electronic and thermal Enthalpies -994.518732 Eh
Sum of electronic and thermal Free Energies -994.573702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4033 3.9754 0.0018 5.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -994.721982522 Eh

Energy Value Units
HF -994.7219825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4033 3.9754 0.0018 5.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -994.721982522 Eh

Energy Value Units
HF -994.7219825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4033 3.9754 0.0018 5.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4642 -80.4702 -88.0093 7.9399 0.0061 -0.0077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -994.765072175 Eh

Energy Value Units
HF -994.7650722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3619 3.8605 0.0017 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6798 -80.5654 -87.5060 7.7200 0.0058 -0.0074

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