GENERAL INFO

Title: Lambdacyhalothrin_CONF402_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452775
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.47638765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1589 -1.0545 1.2622 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9873 -213.6545 -172.6067 -17.2893 -15.0197 -1.8529

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Energies

Energy Value Units
SCF Done: -1928.47638765 Eh
Zero-point correction 0.372497 Eh
Thermal correction to Energy 0.401451 Eh
Thermal correction to Enthalpy 0.402395 Eh
Thermal correction to Gibbs Free Energy 0.307457 Eh
Sum of electronic and zero-point Energies -1928.103891 Eh
Sum of electronic and thermal Energies -1928.074937 Eh
Sum of electronic and thermal Enthalpies -1928.073993 Eh
Sum of electronic and thermal Free Energies -1928.168930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1589 -1.0545 1.2622 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9873 -213.6545 -172.6067 -17.2893 -15.0197 -1.8529

JOB |

Energies

Energy Value Units
SCF Done: -1928.47638765 Eh

Energy Value Units
HF -1928.4763876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1589 -1.0545 1.2622 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9873 -213.6545 -172.6067 -17.2893 -15.0197 -1.8529

JOB |

Energies

Energy Value Units
SCF Done: -1928.47638765 Eh

Energy Value Units
HF -1928.4763876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1589 -1.0545 1.2622 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9873 -213.6545 -172.6067 -17.2893 -15.0197 -1.8529

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.58248060 Eh

Energy Value Units
HF -1928.5824806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1283 -1.2684 1.1820 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3768 -212.4722 -172.4355 -17.3107 -14.5488 -1.7729

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