GENERAL INFO

Title: Tefluthrin_cis_CONF74_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452933
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: -1966.25044575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3913 2.7958 1.9235 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0312 -165.9305 -159.7711 15.4489 2.8037 4.6070

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Energies

Energy Value Units
SCF Done: -1966.25044575 Eh
Zero-point correction 0.285047 Eh
Thermal correction to Energy 0.311878 Eh
Thermal correction to Enthalpy 0.312822 Eh
Thermal correction to Gibbs Free Energy 0.222126 Eh
Sum of electronic and zero-point Energies -1965.965399 Eh
Sum of electronic and thermal Energies -1965.938568 Eh
Sum of electronic and thermal Enthalpies -1965.937623 Eh
Sum of electronic and thermal Free Energies -1966.028320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3913 2.7958 1.9235 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0312 -165.9305 -159.7711 15.4489 2.8037 4.6070

JOB |

Energies

Energy Value Units
SCF Done: -1966.25044575 Eh

Energy Value Units
HF -1966.2504458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3913 2.7958 1.9235 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0312 -165.9305 -159.7711 15.4489 2.8037 4.6070

JOB |

Energies

Energy Value Units
SCF Done: -1966.25044575 Eh

Energy Value Units
HF -1966.2504458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3913 2.7958 1.9235 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0312 -165.9305 -159.7711 15.4489 2.8037 4.6070

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35517174 Eh

Energy Value Units
HF -1966.3551717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2836 2.6781 1.8810 5.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7734 -164.4664 -159.1810 14.6586 2.5422 4.3325

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