GENERAL INFO

Title: pretilachlor_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256567
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.20225617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 2.5835 1.2450 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1906 -144.7631 -130.2142 2.6912 2.3558 -4.3262

JOB |

Energies

Energy Value Units
SCF Done: -1329.20225617 Eh
Zero-point correction 0.406093 Eh
Thermal correction to Energy 0.429030 Eh
Thermal correction to Enthalpy 0.429974 Eh
Thermal correction to Gibbs Free Energy 0.353129 Eh
Sum of electronic and zero-point Energies -1328.796163 Eh
Sum of electronic and thermal Energies -1328.773226 Eh
Sum of electronic and thermal Enthalpies -1328.772282 Eh
Sum of electronic and thermal Free Energies -1328.849127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 2.5835 1.2450 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1906 -144.7631 -130.2142 2.6912 2.3558 -4.3262

JOB |

Energies

Energy Value Units
SCF Done: -1329.20225617 Eh

Energy Value Units
HF -1329.2022562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 2.5835 1.2450 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1906 -144.7631 -130.2142 2.6912 2.3558 -4.3262

JOB |

Energies

Energy Value Units
SCF Done: -1329.20225617 Eh

Energy Value Units
HF -1329.2022562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 2.5835 1.2450 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1906 -144.7631 -130.2142 2.6912 2.3558 -4.3262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26326349 Eh

Energy Value Units
HF -1329.2632635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 2.5271 1.1742 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0624 -144.3288 -130.2012 2.3651 2.3095 -4.1088

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