GENERAL INFO

Title: Tefluthrin_cis_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452932
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H14ClF7O2
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: -1966.25043935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3708 2.8186 1.9768 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3150 -165.9603 -159.6761 15.2840 2.4314 4.5822

JOB |

Energies

Energy Value Units
SCF Done: -1966.25043935 Eh
Zero-point correction 0.285032 Eh
Thermal correction to Energy 0.311870 Eh
Thermal correction to Enthalpy 0.312814 Eh
Thermal correction to Gibbs Free Energy 0.222037 Eh
Sum of electronic and zero-point Energies -1965.965407 Eh
Sum of electronic and thermal Energies -1965.938570 Eh
Sum of electronic and thermal Enthalpies -1965.937625 Eh
Sum of electronic and thermal Free Energies -1966.028402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3708 2.8186 1.9768 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3150 -165.9603 -159.6761 15.2840 2.4314 4.5822

JOB |

Energies

Energy Value Units
SCF Done: -1966.25043935 Eh

Energy Value Units
HF -1966.2504393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3708 2.8186 1.9768 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3150 -165.9603 -159.6761 15.2840 2.4314 4.5822

JOB |

Energies

Energy Value Units
SCF Done: -1966.25043935 Eh

Energy Value Units
HF -1966.2504393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3708 2.8186 1.9768 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3150 -165.9603 -159.6761 15.2840 2.4314 4.5822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35516361 Eh

Energy Value Units
HF -1966.3551636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 2.6987 1.9296 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0211 -164.4919 -159.1042 14.5142 2.2113 4.3085

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