GENERAL INFO

Title: metolachlor_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369406
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: -1250.54122504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 1.5172 1.8228 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3348 -127.0249 -117.4114 4.8695 0.7553 -0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1250.54122504 Eh
Zero-point correction 0.347907 Eh
Thermal correction to Energy 0.368540 Eh
Thermal correction to Enthalpy 0.369484 Eh
Thermal correction to Gibbs Free Energy 0.298692 Eh
Sum of electronic and zero-point Energies -1250.193318 Eh
Sum of electronic and thermal Energies -1250.172685 Eh
Sum of electronic and thermal Enthalpies -1250.171741 Eh
Sum of electronic and thermal Free Energies -1250.242533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 1.5172 1.8228 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3348 -127.0249 -117.4114 4.8695 0.7553 -0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1250.54122504 Eh

Energy Value Units
HF -1250.541225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 1.5172 1.8228 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3348 -127.0250 -117.4114 4.8695 0.7553 -0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1250.54122504 Eh

Energy Value Units
HF -1250.541225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 1.5172 1.8228 4.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3348 -127.0249 -117.4114 4.8695 0.7553 -0.1580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.59783178 Eh

Energy Value Units
HF -1250.5978318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0144 1.4912 1.7300 4.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1211 -126.8606 -117.3066 4.8791 0.8562 -0.0696

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