GENERAL INFO

Title: pydiflumetofen_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423872
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: -2514.70323109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -4.0776 5.4113 7.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7649 -161.7709 -173.0986 -3.1446 22.0639 -1.7712

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323109 Eh
Zero-point correction 0.307434 Eh
Thermal correction to Energy 0.333426 Eh
Thermal correction to Enthalpy 0.334370 Eh
Thermal correction to Gibbs Free Energy 0.247753 Eh
Sum of electronic and zero-point Energies -2514.395797 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 -2514.455478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -4.0776 5.4113 7.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7649 -161.7709 -173.0986 -3.1446 22.0639 -1.7712

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323109 Eh

Energy Value Units
HF -2514.7032311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -4.0776 5.4113 7.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7649 -161.7709 -173.0986 -3.1446 22.0639 -1.7712

JOB |

Energies

Energy Value Units
SCF Done: -2514.70323109 Eh

Energy Value Units
HF -2514.7032311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -4.0776 5.4113 7.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7649 -161.7709 -173.0986 -3.1446 22.0639 -1.7712

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.79447860 Eh

Energy Value Units
HF -2514.7944786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8401 -3.9592 5.3004 6.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6464 -161.5035 -172.4221 -3.1711 21.1099 -1.7089

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