GENERAL INFO

Title: Pyrifluquinazon_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351846
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15F7N4O2
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: -1801.98110829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 0.7173 0.5246 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6768 -200.3011 -176.8653 -4.4673 -7.9734 -3.3650

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110829 Eh
Zero-point correction 0.332417 Eh
Thermal correction to Energy 0.360091 Eh
Thermal correction to Enthalpy 0.361035 Eh
Thermal correction to Gibbs Free Energy 0.272017 Eh
Sum of electronic and zero-point Energies -1801.648691 Eh
Sum of electronic and thermal Energies -1801.621017 Eh
Sum of electronic and thermal Enthalpies -1801.620073 Eh
Sum of electronic and thermal Free Energies -1801.709092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 0.7173 0.5246 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6769 -200.3011 -176.8653 -4.4673 -7.9734 -3.3650

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110829 Eh

Energy Value Units
HF -1801.9811083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 0.7173 0.5246 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6769 -200.3011 -176.8653 -4.4673 -7.9734 -3.3650

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110829 Eh

Energy Value Units
HF -1801.9811083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 0.7173 0.5246 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6768 -200.3011 -176.8653 -4.4673 -7.9734 -3.3651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.10228436 Eh

Energy Value Units
HF -1802.1022844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0412 0.7265 0.5576 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5806 -198.9603 -176.0645 -4.4767 -7.9524 -3.3441

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