GENERAL INFO

Title: alachlor_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369678
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.21655791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9616 0.1938 -0.5186 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4212 -115.5138 -122.8114 5.7529 -5.0325 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1211.21655791 Eh
Zero-point correction 0.320284 Eh
Thermal correction to Energy 0.339607 Eh
Thermal correction to Enthalpy 0.340551 Eh
Thermal correction to Gibbs Free Energy 0.271670 Eh
Sum of electronic and zero-point Energies -1210.896273 Eh
Sum of electronic and thermal Energies -1210.876951 Eh
Sum of electronic and thermal Enthalpies -1210.876007 Eh
Sum of electronic and thermal Free Energies -1210.944888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9616 0.1938 -0.5186 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4212 -115.5139 -122.8114 5.7529 -5.0325 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1211.21655791 Eh

Energy Value Units
HF -1211.2165579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9616 0.1938 -0.5186 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4212 -115.5138 -122.8114 5.7529 -5.0325 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1211.21655791 Eh

Energy Value Units
HF -1211.2165579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9616 0.1938 -0.5186 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4212 -115.5138 -122.8114 5.7529 -5.0325 0.5050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1211.27127504 Eh

Energy Value Units
HF -1211.271275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8933 0.2162 -0.5338 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5524 -115.4731 -122.0492 5.8075 -4.8809 0.4652

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