GENERAL INFO

Title: pydiflumetofen_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423870
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16Cl3F2N3O2
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: -2514.70323094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -4.0806 5.4101 7.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7604 -161.7649 -173.1045 -3.1501 22.0616 -1.7751

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323094 Eh
Zero-point correction 0.307436 Eh
Thermal correction to Energy 0.333426 Eh
Thermal correction to Enthalpy 0.334370 Eh
Thermal correction to Gibbs Free Energy 0.247764 Eh
Sum of electronic and zero-point Energies -2514.395795 Eh
Sum of electronic and thermal Energies -2514.369805 Eh
Sum of electronic and thermal Enthalpies -2514.368861 Eh
Sum of electronic and thermal Free Energies -2514.455467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -4.0806 5.4101 7.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7604 -161.7649 -173.1045 -3.1501 22.0616 -1.7751

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323094 Eh

Energy Value Units
HF -2514.7032309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -4.0806 5.4101 7.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7604 -161.7649 -173.1045 -3.1501 22.0616 -1.7751

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323094 Eh

Energy Value Units
HF -2514.7032309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -4.0806 5.4101 7.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7604 -161.7649 -173.1045 -3.1501 22.0616 -1.7751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.79447838 Eh

Energy Value Units
HF -2514.7944784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8408 -3.9621 5.2993 6.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6425 -161.4976 -172.4274 -3.1761 21.1074 -1.7121

Report data Creative Commons License
This HTML file Creative Commons License