GENERAL INFO

Title: carpropamid_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400280
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: -2093.32003021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9117 -0.9473 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8229 -140.3974 -141.5393 1.7917 -3.1209 -8.8190

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003021 Eh
Zero-point correction 0.301855 Eh
Thermal correction to Energy 0.322911 Eh
Thermal correction to Enthalpy 0.323856 Eh
Thermal correction to Gibbs Free Energy 0.249502 Eh
Sum of electronic and zero-point Energies -2093.018176 Eh
Sum of electronic and thermal Energies -2092.997119 Eh
Sum of electronic and thermal Enthalpies -2092.996175 Eh
Sum of electronic and thermal Free Energies -2093.070528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9117 -0.9473 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8229 -140.3974 -141.5393 1.7917 -3.1209 -8.8190

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003021 Eh

Energy Value Units
HF -2093.3200302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9117 -0.9473 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8229 -140.3973 -141.5393 1.7917 -3.1209 -8.8190

JOB |

Energies

Energy Value Units
SCF Done: -2093.32003021 Eh

Energy Value Units
HF -2093.3200302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 1.9117 -0.9473 2.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8229 -140.3973 -141.5393 1.7917 -3.1209 -8.8190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2093.38137509 Eh

Energy Value Units
HF -2093.3813751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5581 1.8589 -0.9562 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5246 -139.9133 -141.2823 1.9390 -3.0383 -8.6143

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