GENERAL INFO

Title: Fenpropathrin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452656
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: -1132.93549991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 4.1781 0.9466 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549991 Eh
Zero-point correction 0.399612 Eh
Thermal correction to Energy 0.424389 Eh
Thermal correction to Enthalpy 0.425333 Eh
Thermal correction to Gibbs Free Energy 0.343632 Eh
Sum of electronic and zero-point Energies -1132.535888 Eh
Sum of electronic and thermal Energies -1132.511111 Eh
Sum of electronic and thermal Enthalpies -1132.510167 Eh
Sum of electronic and thermal Free Energies -1132.591868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 4.1781 0.9466 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549991 Eh

Energy Value Units
HF -1132.9354999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 4.1781 0.9466 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798

JOB |

Energies

Energy Value Units
SCF Done: -1132.93549991 Eh

Energy Value Units
HF -1132.9354999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5112 4.1781 0.9466 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.01439288 Eh

Energy Value Units
HF -1133.0143929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4709 4.2048 0.9079 4.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6002 -175.4339 -155.5457 -2.8934 -0.8524 2.4263

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