GENERAL INFO

Title: Pyriproxyfen_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351526
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: -1054.29620310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 1.4942 0.7680 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7411 -133.1657 -142.5499 -5.5090 0.4279 0.4767

JOB |

Energies

Energy Value Units
SCF Done: -1054.29620310 Eh
Zero-point correction 0.347183 Eh
Thermal correction to Energy 0.367628 Eh
Thermal correction to Enthalpy 0.368572 Eh
Thermal correction to Gibbs Free Energy 0.293538 Eh
Sum of electronic and zero-point Energies -1053.949020 Eh
Sum of electronic and thermal Energies -1053.928575 Eh
Sum of electronic and thermal Enthalpies -1053.927631 Eh
Sum of electronic and thermal Free Energies -1054.002665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 1.4942 0.7680 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7411 -133.1657 -142.5499 -5.5090 0.4279 0.4767

JOB |

Energies

Energy Value Units
SCF Done: -1054.29620310 Eh

Energy Value Units
HF -1054.2962031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 1.4942 0.7680 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7411 -133.1657 -142.5499 -5.5090 0.4279 0.4767

JOB |

Energies

Energy Value Units
SCF Done: -1054.29620310 Eh

Energy Value Units
HF -1054.2962031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 1.4942 0.7680 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7411 -133.1657 -142.5499 -5.5090 0.4279 0.4767

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.37244674 Eh

Energy Value Units
HF -1054.3724467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8574 1.3100 0.6950 3.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2553 -133.1614 -142.0876 -5.1197 0.1393 0.3919

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