GENERAL INFO

Title: fenpropimorph_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H33NO
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: -912.296877091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.1037 -0.2412 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5552 -148.1581 -135.5764 3.2367 2.0792 -5.2540

JOB |

Energies

Energy Value Units
SCF Done: -912.296877091 Eh
Zero-point correction 0.495880 Eh
Thermal correction to Energy 0.519183 Eh
Thermal correction to Enthalpy 0.520128 Eh
Thermal correction to Gibbs Free Energy 0.443721 Eh
Sum of electronic and zero-point Energies -911.800997 Eh
Sum of electronic and thermal Energies -911.777694 Eh
Sum of electronic and thermal Enthalpies -911.776750 Eh
Sum of electronic and thermal Free Energies -911.853156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.1037 -0.2412 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5552 -148.1581 -135.5764 3.2367 2.0792 -5.2540

JOB |

Energies

Energy Value Units
SCF Done: -912.296877091 Eh

Energy Value Units
HF -912.2968771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.1037 -0.2412 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5552 -148.1581 -135.5764 3.2367 2.0792 -5.2540

JOB |

Energies

Energy Value Units
SCF Done: -912.296877091 Eh

Energy Value Units
HF -912.2968771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -1.1037 -0.2412 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5552 -148.1581 -135.5764 3.2367 2.0792 -5.2540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.355260569 Eh

Energy Value Units
HF -912.3552606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -1.0543 -0.2225 1.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6219 -147.5875 -135.6651 3.1158 1.9871 -4.9965

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