GENERAL INFO

Title: Fenpropathrin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452660
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: -1132.93483935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 3.6346 -1.1841 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539

JOB |

Energies

Energy Value Units
SCF Done: -1132.93483935 Eh
Zero-point correction 0.399458 Eh
Thermal correction to Energy 0.424352 Eh
Thermal correction to Enthalpy 0.425297 Eh
Thermal correction to Gibbs Free Energy 0.341633 Eh
Sum of electronic and zero-point Energies -1132.535381 Eh
Sum of electronic and thermal Energies -1132.510487 Eh
Sum of electronic and thermal Enthalpies -1132.509543 Eh
Sum of electronic and thermal Free Energies -1132.593206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 3.6346 -1.1841 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539

JOB |

Energies

Energy Value Units
SCF Done: -1132.93483935 Eh

Energy Value Units
HF -1132.9348393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 3.6346 -1.1841 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539

JOB |

Energies

Energy Value Units
SCF Done: -1132.93483935 Eh

Energy Value Units
HF -1132.9348393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 3.6346 -1.1841 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.01377094 Eh

Energy Value Units
HF -1133.0137709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2378 3.6749 -1.2085 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7270 -164.2988 -162.8251 -1.2688 -8.5551 10.8998

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