GENERAL INFO

Title: pyraziflumid_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423813
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H10F5N3O
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: -1431.06452459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -1.4635 -1.4057 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7451 -143.4860 -152.4340 -18.2841 6.1066 0.4137

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452459 Eh
Zero-point correction 0.252565 Eh
Thermal correction to Energy 0.274280 Eh
Thermal correction to Enthalpy 0.275224 Eh
Thermal correction to Gibbs Free Energy 0.198123 Eh
Sum of electronic and zero-point Energies -1430.811960 Eh
Sum of electronic and thermal Energies -1430.790245 Eh
Sum of electronic and thermal Enthalpies -1430.789300 Eh
Sum of electronic and thermal Free Energies -1430.866401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -1.4635 -1.4057 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7451 -143.4860 -152.4340 -18.2841 6.1066 0.4137

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452459 Eh

Energy Value Units
HF -1431.0645246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -1.4635 -1.4057 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7451 -143.4860 -152.4340 -18.2841 6.1066 0.4137

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452459 Eh

Energy Value Units
HF -1431.0645246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -1.4635 -1.4057 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7451 -143.4860 -152.4340 -18.2841 6.1066 0.4137

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.16222660 Eh

Energy Value Units
HF -1431.1622266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9902 -1.5395 -1.3258 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3937 -143.0123 -151.6564 -17.1936 5.7602 0.2810

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