GENERAL INFO

Title: carpropamid_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/267136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl3NO
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: -2093.32003023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 1.9117 -0.9466 2.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8227 -140.3998 -141.5342 1.7913 -3.1167 -8.8109

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003023 Eh
Zero-point correction 0.301854 Eh
Thermal correction to Energy 0.322911 Eh
Thermal correction to Enthalpy 0.323855 Eh
Thermal correction to Gibbs Free Energy 0.249506 Eh
Sum of electronic and zero-point Energies -2093.018176 Eh
Sum of electronic and thermal Energies -2092.997120 Eh
Sum of electronic and thermal Enthalpies -2092.996175 Eh
Sum of electronic and thermal Free Energies -2093.070524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 1.9117 -0.9466 2.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8227 -140.3998 -141.5342 1.7913 -3.1167 -8.8109

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003023 Eh

Energy Value Units
HF -2093.3200302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 1.9117 -0.9466 2.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8227 -140.3998 -141.5342 1.7913 -3.1167 -8.8109

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003023 Eh

Energy Value Units
HF -2093.3200302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 1.9117 -0.9466 2.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8227 -140.3998 -141.5342 1.7913 -3.1167 -8.8109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2093.38137382 Eh

Energy Value Units
HF -2093.3813738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5595 1.8589 -0.9556 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5244 -139.9157 -141.2772 1.9384 -3.0345 -8.6066

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