GENERAL INFO

Title: pretilachlor_CONF640_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369320
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1329.21591021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 7.9911 0.8419 8.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2021 -152.7662 -127.2187 -4.7468 4.9736 -2.0646

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Energies

Energy Value Units
SCF Done: -1329.21591021 Eh
Zero-point correction 0.405372 Eh
Thermal correction to Energy 0.428299 Eh
Thermal correction to Enthalpy 0.429243 Eh
Thermal correction to Gibbs Free Energy 0.352217 Eh
Sum of electronic and zero-point Energies -1328.810538 Eh
Sum of electronic and thermal Energies -1328.787611 Eh
Sum of electronic and thermal Enthalpies -1328.786667 Eh
Sum of electronic and thermal Free Energies -1328.863693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 7.9911 0.8419 8.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2021 -152.7662 -127.2187 -4.7468 4.9736 -2.0646

JOB |

Energies

Energy Value Units
SCF Done: -1329.21591021 Eh

Energy Value Units
HF -1329.2159102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 7.9911 0.8419 8.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2021 -152.7662 -127.2187 -4.7468 4.9736 -2.0646

JOB |

Energies

Energy Value Units
SCF Done: -1329.21591021 Eh

Energy Value Units
HF -1329.2159102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 7.9911 0.8419 8.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2021 -152.7662 -127.2187 -4.7468 4.9736 -2.0646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.27565201 Eh

Energy Value Units
HF -1329.275652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 7.7904 0.8120 7.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1718 -152.4425 -127.1738 -4.6429 4.8874 -2.0536

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