GENERAL INFO

Title: metolachlor_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369407
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: -1250.54191536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 3.0480 1.0874 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472

JOB |

Energies

Energy Value Units
SCF Done: -1250.54191536 Eh
Zero-point correction 0.347959 Eh
Thermal correction to Energy 0.368568 Eh
Thermal correction to Enthalpy 0.369512 Eh
Thermal correction to Gibbs Free Energy 0.298822 Eh
Sum of electronic and zero-point Energies -1250.193956 Eh
Sum of electronic and thermal Energies -1250.173347 Eh
Sum of electronic and thermal Enthalpies -1250.172403 Eh
Sum of electronic and thermal Free Energies -1250.243093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 3.0480 1.0874 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472

JOB |

Energies

Energy Value Units
SCF Done: -1250.54191536 Eh

Energy Value Units
HF -1250.5419154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 3.0480 1.0874 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472

JOB |

Energies

Energy Value Units
SCF Done: -1250.54191536 Eh

Energy Value Units
HF -1250.5419154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1591 3.0480 1.0874 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.59851474 Eh

Energy Value Units
HF -1250.5985147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0591 2.9448 1.0162 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0893 -130.7126 -115.2130 -1.8070 -0.3669 -3.4556

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