GENERAL INFO

Title: pretilachlor_CONF553_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369330
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: -1329.20074571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 1.5906 1.0110 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0833 -139.6585 -132.2638 9.2470 1.6056 -5.0133

JOB |

Energies

Energy Value Units
SCF Done: -1329.20074571 Eh
Zero-point correction 0.405455 Eh
Thermal correction to Energy 0.428629 Eh
Thermal correction to Enthalpy 0.429573 Eh
Thermal correction to Gibbs Free Energy 0.351612 Eh
Sum of electronic and zero-point Energies -1328.795291 Eh
Sum of electronic and thermal Energies -1328.772117 Eh
Sum of electronic and thermal Enthalpies -1328.771173 Eh
Sum of electronic and thermal Free Energies -1328.849133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 1.5906 1.0110 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0833 -139.6585 -132.2638 9.2470 1.6056 -5.0133

JOB |

Energies

Energy Value Units
SCF Done: -1329.20074571 Eh

Energy Value Units
HF -1329.2007457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 1.5906 1.0110 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0833 -139.6585 -132.2638 9.2470 1.6056 -5.0133

JOB |

Energies

Energy Value Units
SCF Done: -1329.20074571 Eh

Energy Value Units
HF -1329.2007457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 1.5906 1.0110 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0833 -139.6585 -132.2638 9.2470 1.6056 -5.0133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1329.26203360 Eh

Energy Value Units
HF -1329.2620336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3092 1.5918 0.9970 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5756 -139.5844 -132.2109 8.9077 1.5930 -5.0896

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