GENERAL INFO

Title: Flupyrimin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353109
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.35529617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 6.7092 1.5027 6.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7022 -109.7860 -123.8363 10.8891 -0.8003 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529617 Eh
Zero-point correction 0.207656 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.158264 Eh
Sum of electronic and zero-point Energies -1500.147640 Eh
Sum of electronic and thermal Energies -1500.129976 Eh
Sum of electronic and thermal Enthalpies -1500.129032 Eh
Sum of electronic and thermal Free Energies -1500.197033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 6.7092 1.5027 6.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7022 -109.7860 -123.8363 10.8891 -0.8003 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529617 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 6.7092 1.5027 6.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7022 -109.7860 -123.8363 10.8891 -0.8003 0.7764

JOB |

Energies

Energy Value Units
SCF Done: -1500.35529617 Eh

Energy Value Units
HF -1500.3552962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 6.7092 1.5027 6.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7022 -109.7860 -123.8363 10.8891 -0.8003 0.7764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1500.43131031 Eh

Energy Value Units
HF -1500.4313103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 6.5315 1.5206 6.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1675 -109.7599 -123.2830 10.5966 -0.6552 0.7148

Report data Creative Commons License
This HTML file Creative Commons License