GENERAL INFO

Title: propachlor_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369319
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: -1017.99858394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 1.0345 -0.4063 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2497 -92.3007 -85.8170 2.5720 1.8492 1.5771

JOB |

Energies

Energy Value Units
SCF Done: -1017.99858394 Eh
Zero-point correction 0.230596 Eh
Thermal correction to Energy 0.244547 Eh
Thermal correction to Enthalpy 0.245492 Eh
Thermal correction to Gibbs Free Energy 0.187764 Eh
Sum of electronic and zero-point Energies -1017.767988 Eh
Sum of electronic and thermal Energies -1017.754037 Eh
Sum of electronic and thermal Enthalpies -1017.753092 Eh
Sum of electronic and thermal Free Energies -1017.810820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 1.0345 -0.4063 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2497 -92.3007 -85.8170 2.5720 1.8492 1.5771

JOB |

Energies

Energy Value Units
SCF Done: -1017.99858394 Eh

Energy Value Units
HF -1017.9985839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 1.0345 -0.4063 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2497 -92.3007 -85.8170 2.5720 1.8492 1.5771

JOB |

Energies

Energy Value Units
SCF Done: -1017.99858394 Eh

Energy Value Units
HF -1017.9985839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 1.0345 -0.4063 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2497 -92.3007 -85.8170 2.5720 1.8492 1.5771

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.04021202 Eh

Energy Value Units
HF -1018.040212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1390 0.9997 -0.3826 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0032 -91.9714 -85.8241 2.4190 1.8341 1.6016

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