GENERAL INFO

Title: propachlor_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369317
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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: -1017.99532162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7797 -1.0879 0.0019 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5612 -89.3983 -85.6887 1.0538 0.0060 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1017.99532162 Eh
Zero-point correction 0.229957 Eh
Thermal correction to Energy 0.243181 Eh
Thermal correction to Enthalpy 0.244125 Eh
Thermal correction to Gibbs Free Energy 0.188931 Eh
Sum of electronic and zero-point Energies -1017.765364 Eh
Sum of electronic and thermal Energies -1017.752141 Eh
Sum of electronic and thermal Enthalpies -1017.751197 Eh
Sum of electronic and thermal Free Energies -1017.806391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7797 -1.0879 0.0019 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5612 -89.3983 -85.6887 1.0538 0.0061 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1017.99532162 Eh

Energy Value Units
HF -1017.9953216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7797 -1.0879 0.0020 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5612 -89.3983 -85.6887 1.0538 0.0060 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1017.99532162 Eh

Energy Value Units
HF -1017.9953216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7797 -1.0879 0.0020 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5612 -89.3983 -85.6887 1.0538 0.0060 -0.0186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.03729875 Eh

Energy Value Units
HF -1018.0372988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6423 -1.0054 0.0018 5.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0162 -89.3751 -85.6796 1.0535 0.0058 -0.0184

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