GENERAL INFO

Title: Cyflumetofen_CONF286_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347838
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: -1584.66561306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 2.8371 -2.3371 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5175 -176.0556 -198.7746 4.5278 3.2500 0.6522

JOB |

Energies

Energy Value Units
SCF Done: -1584.66561306 Eh
Zero-point correction 0.436817 Eh
Thermal correction to Energy 0.468381 Eh
Thermal correction to Enthalpy 0.469325 Eh
Thermal correction to Gibbs Free Energy 0.369799 Eh
Sum of electronic and zero-point Energies -1584.228796 Eh
Sum of electronic and thermal Energies -1584.197232 Eh
Sum of electronic and thermal Enthalpies -1584.196288 Eh
Sum of electronic and thermal Free Energies -1584.295814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 2.8371 -2.3371 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5175 -176.0556 -198.7746 4.5278 3.2500 0.6522

JOB |

Energies

Energy Value Units
SCF Done: -1584.66561306 Eh

Energy Value Units
HF -1584.6656131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 2.8371 -2.3371 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5175 -176.0556 -198.7746 4.5278 3.2500 0.6522

JOB |

Energies

Energy Value Units
SCF Done: -1584.66561306 Eh

Energy Value Units
HF -1584.6656131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5015 2.8371 -2.3371 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5175 -176.0556 -198.7746 4.5278 3.2500 0.6522

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1584.77210629 Eh

Energy Value Units
HF -1584.7721063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3673 2.7135 -2.2741 4.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9527 -175.7845 -198.3163 4.4000 2.7901 0.2135

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