GENERAL INFO

Title: pyraziflumid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423815
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: -1431.06452460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 -1.4638 -1.4017 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7497 -143.4933 -152.4260 -18.2861 6.1136 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452460 Eh
Zero-point correction 0.252564 Eh
Thermal correction to Energy 0.274280 Eh
Thermal correction to Enthalpy 0.275224 Eh
Thermal correction to Gibbs Free Energy 0.198120 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 -1430.866404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 -1.4638 -1.4017 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7497 -143.4933 -152.4260 -18.2861 6.1136 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452460 Eh

Energy Value Units
HF -1431.0645246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 -1.4638 -1.4017 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7497 -143.4933 -152.4260 -18.2861 6.1136 0.4128

JOB |

Energies

Energy Value Units
SCF Done: -1431.06452460 Eh

Energy Value Units
HF -1431.0645246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0852 -1.4638 -1.4017 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7497 -143.4933 -152.4260 -18.2861 6.1136 0.4128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.16222614 Eh

Energy Value Units
HF -1431.1622261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9903 -1.5398 -1.3219 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3982 -143.0191 -151.6486 -17.1953 5.7671 0.2801

Report data Creative Commons License
This HTML file Creative Commons License