GENERAL INFO

Title: Cyflumetofen_CONF557_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347835
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: -1584.66715241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 1.7142 -2.5346 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4174 -167.9776 -197.8340 7.5114 3.1820 -2.0156

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715241 Eh
Zero-point correction 0.436967 Eh
Thermal correction to Energy 0.468259 Eh
Thermal correction to Enthalpy 0.469203 Eh
Thermal correction to Gibbs Free Energy 0.371909 Eh
Sum of electronic and zero-point Energies -1584.230186 Eh
Sum of electronic and thermal Energies -1584.198894 Eh
Sum of electronic and thermal Enthalpies -1584.197950 Eh
Sum of electronic and thermal Free Energies -1584.295243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 1.7142 -2.5347 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4174 -167.9776 -197.8340 7.5114 3.1820 -2.0156

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715241 Eh

Energy Value Units
HF -1584.6671524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 1.7142 -2.5347 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4174 -167.9776 -197.8340 7.5114 3.1820 -2.0156

JOB |

Energies

Energy Value Units
SCF Done: -1584.66715241 Eh

Energy Value Units
HF -1584.6671524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 1.7142 -2.5347 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4174 -167.9776 -197.8340 7.5114 3.1820 -2.0156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.77372321 Eh

Energy Value Units
HF -1584.7737232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7939 1.6791 -2.4632 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3248 -168.3836 -197.4460 7.2229 2.8343 -2.2604

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