GENERAL INFO

Title: chlorpropham_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370172
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1053.95839544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -1.7195 0.4260 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2858 -88.4698 -93.2366 10.7508 -1.0030 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1053.95839544 Eh
Zero-point correction 0.205989 Eh
Thermal correction to Energy 0.219888 Eh
Thermal correction to Enthalpy 0.220832 Eh
Thermal correction to Gibbs Free Energy 0.162789 Eh
Sum of electronic and zero-point Energies -1053.752407 Eh
Sum of electronic and thermal Energies -1053.738507 Eh
Sum of electronic and thermal Enthalpies -1053.737563 Eh
Sum of electronic and thermal Free Energies -1053.795606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -1.7195 0.4260 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2858 -88.4698 -93.2366 10.7509 -1.0030 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1053.95839544 Eh

Energy Value Units
HF -1053.9583954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -1.7195 0.4260 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2858 -88.4698 -93.2366 10.7509 -1.0030 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -1053.95839544 Eh

Energy Value Units
HF -1053.9583954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 -1.7195 0.4260 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2858 -88.4698 -93.2366 10.7509 -1.0030 0.5050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.00435854 Eh

Energy Value Units
HF -1054.0043585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9496 -1.7759 0.4169 3.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5826 -88.3528 -92.8473 10.8096 -0.9846 0.5046

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