GENERAL INFO

Title: Cypermethrin_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452484
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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: -2050.94425645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 4.0218 -1.1946 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2209 -179.9466 -185.4632 -2.9507 -11.2002 13.5344

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 Eh
Zero-point correction 0.358569 Eh
Thermal correction to Energy 0.385037 Eh
Thermal correction to Enthalpy 0.385981 Eh
Thermal correction to Gibbs Free Energy 0.296065 Eh
Sum of electronic and zero-point Energies -2050.585688 Eh
Sum of electronic and thermal Energies -2050.559219 Eh
Sum of electronic and thermal Enthalpies -2050.558275 Eh
Sum of electronic and thermal Free Energies -2050.648192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 4.0218 -1.1946 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2209 -179.9466 -185.4632 -2.9507 -11.2002 13.5344

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 Eh

Energy Value Units
HF -2050.9442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 4.0218 -1.1946 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2209 -179.9466 -185.4632 -2.9507 -11.2002 13.5344

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 Eh

Energy Value Units
HF -2050.9442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 4.0218 -1.1946 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2209 -179.9466 -185.4632 -2.9507 -11.2002 13.5344

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03502081 Eh

Energy Value Units
HF -2051.0350208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0454 4.0343 -1.2442 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0483 -179.9120 -185.0185 -2.2108 -11.0943 13.3252

Report data Creative Commons License
This HTML file Creative Commons License