GENERAL INFO

Title: Cyhalothrin_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452454
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: -1928.47591575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.7525 0.8391 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0651 -206.5050 -173.9591 17.6670 21.9573 -6.6814

JOB |

Energies

Energy Value Units
SCF Done: -1928.47591575 Eh
Zero-point correction 0.372410 Eh
Thermal correction to Energy 0.401401 Eh
Thermal correction to Enthalpy 0.402345 Eh
Thermal correction to Gibbs Free Energy 0.307706 Eh
Sum of electronic and zero-point Energies -1928.103506 Eh
Sum of electronic and thermal Energies -1928.074514 Eh
Sum of electronic and thermal Enthalpies -1928.073570 Eh
Sum of electronic and thermal Free Energies -1928.168209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.7525 0.8391 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0651 -206.5050 -173.9591 17.6671 21.9573 -6.6814

JOB |

Energies

Energy Value Units
SCF Done: -1928.47591575 Eh

Energy Value Units
HF -1928.4759158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.7525 0.8391 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0651 -206.5050 -173.9591 17.6670 21.9573 -6.6813

JOB |

Energies

Energy Value Units
SCF Done: -1928.47591575 Eh

Energy Value Units
HF -1928.4759158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.7525 0.8391 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0651 -206.5050 -173.9591 17.6670 21.9573 -6.6814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58246037 Eh

Energy Value Units
HF -1928.5824604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8689 -1.9179 0.7314 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7092 -205.4814 -173.7528 17.7795 21.3367 -6.4752

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