GENERAL INFO

Title: Pyriproxyfen_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351525
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
-2.8230 1.4930 0.7673 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7315 -133.1678 -142.5519 -5.5117 0.4299 0.4805

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 0.293550 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 -1054.002653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8230 1.4930 0.7673 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7315 -133.1678 -142.5519 -5.5117 0.4299 0.4805

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
-2.8230 1.4930 0.7673 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7315 -133.1679 -142.5519 -5.5117 0.4299 0.4805

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
-2.8230 1.4930 0.7673 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7315 -133.1679 -142.5519 -5.5117 0.4299 0.4805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.37244673 Eh

Energy Value Units
HF -1054.3724467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8575 1.3089 0.6943 3.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2467 -133.1635 -142.0894 -5.1221 0.1414 0.3953

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