GENERAL INFO

Title: Cyflumetofen_CONF554_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347836
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H24F3NO4
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: -1584.66715238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9678 1.7139 -2.5341 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4208 -167.9757 -197.8333 7.5101 3.1792 -2.0179

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715238 Eh
Zero-point correction 0.436968 Eh
Thermal correction to Energy 0.468261 Eh
Thermal correction to Enthalpy 0.469205 Eh
Thermal correction to Gibbs Free Energy 0.371903 Eh
Sum of electronic and zero-point Energies -1584.230184 Eh
Sum of electronic and thermal Energies -1584.198892 Eh
Sum of electronic and thermal Enthalpies -1584.197947 Eh
Sum of electronic and thermal Free Energies -1584.295250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9678 1.7139 -2.5341 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4208 -167.9757 -197.8333 7.5101 3.1792 -2.0179

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715238 Eh

Energy Value Units
HF -1584.6671524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9678 1.7139 -2.5341 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4208 -167.9757 -197.8333 7.5101 3.1792 -2.0179

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715238 Eh

Energy Value Units
HF -1584.6671524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9678 1.7139 -2.5341 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4208 -167.9757 -197.8333 7.5101 3.1792 -2.0179

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.77372379 Eh

Energy Value Units
HF -1584.7737238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7940 1.6787 -2.4627 4.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3280 -168.3817 -197.4453 7.2217 2.8316 -2.2626

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