GENERAL INFO

Title: Pyrifluquinazon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351848
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: -1801.98143550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 0.5704 0.0626 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1801.98143550 Eh
Zero-point correction 0.332460 Eh
Thermal correction to Energy 0.360067 Eh
Thermal correction to Enthalpy 0.361012 Eh
Thermal correction to Gibbs Free Energy 0.272582 Eh
Sum of electronic and zero-point Energies -1801.648976 Eh
Sum of electronic and thermal Energies -1801.621368 Eh
Sum of electronic and thermal Enthalpies -1801.620424 Eh
Sum of electronic and thermal Free Energies -1801.708853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 0.5704 0.0626 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1801.98143550 Eh

Energy Value Units
HF -1801.9814355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 0.5704 0.0626 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801

JOB |

Energies

Energy Value Units
SCF Done: -1801.98143550 Eh

Energy Value Units
HF -1801.9814355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 0.5704 0.0626 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6476 -198.7030 -177.9737 -5.1967 -9.7063 -3.9801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.10250913 Eh

Energy Value Units
HF -1802.1025091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2745 0.6008 0.1299 3.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6215 -197.3602 -177.1631 -5.0973 -9.5431 -3.9260

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