GENERAL INFO

Title: metolachlor_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.54149676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0207 -1.9939 -1.9009 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1250.54149676 Eh
Zero-point correction 0.348073 Eh
Thermal correction to Energy 0.368686 Eh
Thermal correction to Enthalpy 0.369630 Eh
Thermal correction to Gibbs Free Energy 0.298799 Eh
Sum of electronic and zero-point Energies -1250.193424 Eh
Sum of electronic and thermal Energies -1250.172811 Eh
Sum of electronic and thermal Enthalpies -1250.171867 Eh
Sum of electronic and thermal Free Energies -1250.242697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0207 -1.9939 -1.9009 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1250.54149676 Eh

Energy Value Units
HF -1250.5414968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0207 -1.9939 -1.9009 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -1250.54149676 Eh

Energy Value Units
HF -1250.5414968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0207 -1.9939 -1.9009 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8603 -124.8772 -118.0226 -4.7476 0.3444 1.6830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.59804851 Eh

Energy Value Units
HF -1250.5980485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8804 -1.9401 -1.7922 4.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5470 -124.6919 -117.9624 -4.8009 0.2760 1.7400

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