GENERAL INFO

Title: metolachlor_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369405
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: -1250.54005671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1600 -2.4753 1.6800 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5450 -132.1327 -121.3227 1.7456 8.6535 2.0856

JOB |

Energies

Energy Value Units
SCF Done: -1250.54005671 Eh
Zero-point correction 0.348000 Eh
Thermal correction to Energy 0.368765 Eh
Thermal correction to Enthalpy 0.369709 Eh
Thermal correction to Gibbs Free Energy 0.297763 Eh
Sum of electronic and zero-point Energies -1250.192057 Eh
Sum of electronic and thermal Energies -1250.171292 Eh
Sum of electronic and thermal Enthalpies -1250.170348 Eh
Sum of electronic and thermal Free Energies -1250.242294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1600 -2.4753 1.6800 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5451 -132.1327 -121.3227 1.7456 8.6535 2.0856

JOB |

Energies

Energy Value Units
SCF Done: -1250.54005671 Eh

Energy Value Units
HF -1250.5400567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1600 -2.4753 1.6800 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5450 -132.1327 -121.3227 1.7456 8.6535 2.0856

JOB |

Energies

Energy Value Units
SCF Done: -1250.54005671 Eh

Energy Value Units
HF -1250.5400567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1600 -2.4753 1.6800 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5450 -132.1327 -121.3227 1.7456 8.6535 2.0856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1250.59690390 Eh

Energy Value Units
HF -1250.5969039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1344 -2.4477 1.5878 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8937 -131.4315 -121.2409 1.3970 8.3416 2.1006

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