GENERAL INFO

Title: Fenpropathrin_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452657
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23NO3
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: -1132.93549985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 4.1795 0.9482 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8335 -175.3631 -155.9207 -3.4435 -0.6371 2.4741

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549985 Eh
Zero-point correction 0.399613 Eh
Thermal correction to Energy 0.424389 Eh
Thermal correction to Enthalpy 0.425334 Eh
Thermal correction to Gibbs Free Energy 0.343640 Eh
Sum of electronic and zero-point Energies -1132.535887 Eh
Sum of electronic and thermal Energies -1132.511110 Eh
Sum of electronic and thermal Enthalpies -1132.510166 Eh
Sum of electronic and thermal Free Energies -1132.591860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 4.1795 0.9482 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8335 -175.3632 -155.9207 -3.4435 -0.6371 2.4741

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549985 Eh

Energy Value Units
HF -1132.9354999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 4.1795 0.9482 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8335 -175.3631 -155.9207 -3.4435 -0.6371 2.4741

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549985 Eh

Energy Value Units
HF -1132.9354999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 4.1795 0.9482 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8335 -175.3632 -155.9207 -3.4435 -0.6371 2.4741

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.01439312 Eh

Energy Value Units
HF -1133.0143931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4711 4.2062 0.9094 4.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6059 -175.4408 -155.5408 -2.8891 -0.8497 2.4206

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