GENERAL INFO

Title: Transfluthrin_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453033
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H12Cl2F4O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2049.39361106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 1.9338 1.5553 2.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6830 -163.8104 -134.4620 16.4056 -8.3965 -0.6799

JOB |

Energies

Energy Value Units
SCF Done: -2049.39361106 Eh
Zero-point correction 0.242707 Eh
Thermal correction to Energy 0.265192 Eh
Thermal correction to Enthalpy 0.266136 Eh
Thermal correction to Gibbs Free Energy 0.187212 Eh
Sum of electronic and zero-point Energies -2049.150904 Eh
Sum of electronic and thermal Energies -2049.128419 Eh
Sum of electronic and thermal Enthalpies -2049.127475 Eh
Sum of electronic and thermal Free Energies -2049.206399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 1.9338 1.5553 2.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6830 -163.8104 -134.4620 16.4056 -8.3965 -0.6799

JOB |

Energies

Energy Value Units
SCF Done: -2049.39361106 Eh

Energy Value Units
HF -2049.3936111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 1.9338 1.5553 2.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6830 -163.8104 -134.4620 16.4056 -8.3965 -0.6799

JOB |

Energies

Energy Value Units
SCF Done: -2049.39361106 Eh

Energy Value Units
HF -2049.3936111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 1.9338 1.5553 2.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6830 -163.8104 -134.4620 16.4056 -8.3965 -0.6799

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2049.47828196 Eh

Energy Value Units
HF -2049.478282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 1.9834 1.4948 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9449 -162.5548 -134.0715 15.8662 -8.1180 -0.6502

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