GENERAL INFO

Title: Pyriproxyfen_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351528
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
-0.9625 2.1129 0.0900 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4558 -142.2818 -138.8769 4.7002 0.8258 -4.4854

JOB |

Energies

Energy Value Units
SCF Done: -1054.29622132 Eh
Zero-point correction 0.347020 Eh
Thermal correction to Energy 0.367395 Eh
Thermal correction to Enthalpy 0.368339 Eh
Thermal correction to Gibbs Free Energy 0.294847 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 -1054.001375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9625 2.1129 0.0900 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4558 -142.2818 -138.8769 4.7002 0.8258 -4.4854

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
-0.9625 2.1129 0.0900 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4558 -142.2818 -138.8769 4.7002 0.8258 -4.4854

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
-0.9625 2.1129 0.0900 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4558 -142.2818 -138.8769 4.7002 0.8258 -4.4854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.37281164 Eh

Energy Value Units
HF -1054.3728116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 1.9084 0.1015 2.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6096 -141.8321 -138.6066 4.4593 0.5469 -4.1648

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