GENERAL INFO

Title: Pyriproxyfen_CONF136_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351529
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19NO3
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: -1054.29622132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 2.1148 -0.0919 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845

JOB |

Energies

Energy Value Units
SCF Done: -1054.29622132 Eh
Zero-point correction 0.347019 Eh
Thermal correction to Energy 0.367395 Eh
Thermal correction to Enthalpy 0.368339 Eh
Thermal correction to Gibbs Free Energy 0.294843 Eh
Sum of electronic and zero-point Energies -1053.949202 Eh
Sum of electronic and thermal Energies -1053.928826 Eh
Sum of electronic and thermal Enthalpies -1053.927882 Eh
Sum of electronic and thermal Free Energies -1054.001379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 2.1148 -0.0919 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845

JOB |

Energies

Energy Value Units
SCF Done: -1054.29622132 Eh

Energy Value Units
HF -1054.2962213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 2.1148 -0.0919 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845

JOB |

Energies

Energy Value Units
SCF Done: -1054.29622132 Eh

Energy Value Units
HF -1054.2962213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 2.1148 -0.0919 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.37281148 Eh

Energy Value Units
HF -1054.3728115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 1.9103 -0.1032 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6105 -141.8216 -138.6101 -4.4518 0.5467 4.1639

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