GENERAL INFO

Title: Pyrifluquinazon_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351844
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: -1801.98108837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 0.7275 0.4684 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6527 -200.2520 -176.9866 4.3852 7.8245 -3.5465

JOB |

Energies

Energy Value Units
SCF Done: -1801.98108838 Eh
Zero-point correction 0.332446 Eh
Thermal correction to Energy 0.360138 Eh
Thermal correction to Enthalpy 0.361082 Eh
Thermal correction to Gibbs Free Energy 0.271767 Eh
Sum of electronic and zero-point Energies -1801.648643 Eh
Sum of electronic and thermal Energies -1801.620950 Eh
Sum of electronic and thermal Enthalpies -1801.620006 Eh
Sum of electronic and thermal Free Energies -1801.709322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 0.7275 0.4684 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6527 -200.2520 -176.9866 4.3852 7.8245 -3.5465

JOB |

Energies

Energy Value Units
SCF Done: -1801.98108837 Eh

Energy Value Units
HF -1801.9810884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 0.7275 0.4684 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6527 -200.2520 -176.9866 4.3852 7.8245 -3.5465

JOB |

Energies

Energy Value Units
SCF Done: -1801.98108837 Eh

Energy Value Units
HF -1801.9810884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2133 0.7275 0.4684 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6527 -200.2520 -176.9866 4.3852 7.8245 -3.5465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.10228462 Eh

Energy Value Units
HF -1802.1022846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 0.7369 0.5028 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5574 -198.9092 -176.1817 4.4014 7.8049 -3.5217

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