GENERAL INFO

Title: Transfluthrin_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453022
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: -2049.38589840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 1.4482 1.8529 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3664 -153.0341 -144.8348 -9.5425 -4.0706 0.5416

JOB |

Energies

Energy Value Units
SCF Done: -2049.38589840 Eh
Zero-point correction 0.243269 Eh
Thermal correction to Energy 0.265894 Eh
Thermal correction to Enthalpy 0.266838 Eh
Thermal correction to Gibbs Free Energy 0.185945 Eh
Sum of electronic and zero-point Energies -2049.142629 Eh
Sum of electronic and thermal Energies -2049.120005 Eh
Sum of electronic and thermal Enthalpies -2049.119061 Eh
Sum of electronic and thermal Free Energies -2049.199953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 1.4482 1.8529 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3664 -153.0341 -144.8348 -9.5425 -4.0706 0.5416

JOB |

Energies

Energy Value Units
SCF Done: -2049.38589840 Eh

Energy Value Units
HF -2049.3858984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 1.4482 1.8529 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3664 -153.0341 -144.8348 -9.5425 -4.0706 0.5416

JOB |

Energies

Energy Value Units
SCF Done: -2049.38589840 Eh

Energy Value Units
HF -2049.3858984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6633 1.4482 1.8529 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3664 -153.0341 -144.8348 -9.5425 -4.0706 0.5416

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2049.47241733 Eh

Energy Value Units
HF -2049.4724173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 1.3859 1.8552 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4397 -151.6721 -144.4519 -9.1852 -3.7377 0.7251

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