GENERAL INFO

Title: Cyflumetofen_CONF414_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347834
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1584.69157923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 4.1209 -1.1076 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8187 -165.7270 -198.6146 13.1263 -1.5341 -7.8857

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Energies

Energy Value Units
SCF Done: -1584.69157923 Eh
Zero-point correction 0.436081 Eh
Thermal correction to Energy 0.467345 Eh
Thermal correction to Enthalpy 0.468289 Eh
Thermal correction to Gibbs Free Energy 0.371319 Eh
Sum of electronic and zero-point Energies -1584.255498 Eh
Sum of electronic and thermal Energies -1584.224235 Eh
Sum of electronic and thermal Enthalpies -1584.223291 Eh
Sum of electronic and thermal Free Energies -1584.320260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 4.1209 -1.1076 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8187 -165.7270 -198.6146 13.1263 -1.5341 -7.8857

JOB |

Energies

Energy Value Units
SCF Done: -1584.69157923 Eh

Energy Value Units
HF -1584.6915792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 4.1209 -1.1076 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8187 -165.7271 -198.6146 13.1263 -1.5341 -7.8857

JOB |

Energies

Energy Value Units
SCF Done: -1584.69157923 Eh

Energy Value Units
HF -1584.6915792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 4.1209 -1.1076 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8187 -165.7271 -198.6146 13.1263 -1.5341 -7.8857

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1584.79596944 Eh

Energy Value Units
HF -1584.7959694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1554 4.0181 -1.1506 4.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8198 -165.7422 -198.2256 12.6405 -1.6234 -7.8312

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