GENERAL INFO

Title: Transfluthrin_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453023
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

JOB |

Energies

Energy Value Units
SCF Done: -2049.38494142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 -1.0715 -1.7614 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2365 -153.9766 -154.5605 -9.5793 0.0696 1.2716

JOB |

Energies

Energy Value Units
SCF Done: -2049.38494142 Eh
Zero-point correction 0.243217 Eh
Thermal correction to Energy 0.265893 Eh
Thermal correction to Enthalpy 0.266838 Eh
Thermal correction to Gibbs Free Energy 0.186310 Eh
Sum of electronic and zero-point Energies -2049.141725 Eh
Sum of electronic and thermal Energies -2049.119048 Eh
Sum of electronic and thermal Enthalpies -2049.118104 Eh
Sum of electronic and thermal Free Energies -2049.198632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 -1.0715 -1.7614 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2365 -153.9766 -154.5605 -9.5793 0.0696 1.2716

JOB |

Energies

Energy Value Units
SCF Done: -2049.38494142 Eh

Energy Value Units
HF -2049.3849414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 -1.0715 -1.7614 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2365 -153.9766 -154.5605 -9.5793 0.0696 1.2716

JOB |

Energies

Energy Value Units
SCF Done: -2049.38494142 Eh

Energy Value Units
HF -2049.3849414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 -1.0715 -1.7614 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2365 -153.9766 -154.5605 -9.5793 0.0696 1.2716

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2049.47118577 Eh

Energy Value Units
HF -2049.4711858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 -0.9692 -1.7774 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9001 -152.8292 -153.5972 -9.3461 0.0670 1.6943

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