GENERAL INFO

Title: Pyrifluquinazon_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351845
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: -1801.98110830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2215 0.7183 0.5202 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6702 -200.3034 -176.8690 4.4614 7.9622 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110830 Eh
Zero-point correction 0.332416 Eh
Thermal correction to Energy 0.360091 Eh
Thermal correction to Enthalpy 0.361035 Eh
Thermal correction to Gibbs Free Energy 0.272007 Eh
Sum of electronic and zero-point Energies -1801.648692 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 -1801.709101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2215 0.7183 0.5202 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6702 -200.3034 -176.8690 4.4614 7.9622 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110830 Eh

Energy Value Units
HF -1801.9811083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2215 0.7183 0.5202 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6702 -200.3034 -176.8690 4.4614 7.9622 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -1801.98110830 Eh

Energy Value Units
HF -1801.9811083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2215 0.7183 0.5202 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6702 -200.3034 -176.8690 4.4614 7.9622 -3.3591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.10228554 Eh

Energy Value Units
HF -1802.1022855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0416 0.7275 0.5533 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5739 -198.9625 -176.0680 4.4709 7.9413 -3.3381

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