GENERAL INFO

Title: Cypermethrin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452482
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: -2050.94550216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 -1.4920 2.5570 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6679 -183.1078 -180.0651 20.6239 2.4511 10.3781

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550216 Eh
Zero-point correction 0.358302 Eh
Thermal correction to Energy 0.384722 Eh
Thermal correction to Enthalpy 0.385666 Eh
Thermal correction to Gibbs Free Energy 0.297892 Eh
Sum of electronic and zero-point Energies -2050.587200 Eh
Sum of electronic and thermal Energies -2050.560780 Eh
Sum of electronic and thermal Enthalpies -2050.559836 Eh
Sum of electronic and thermal Free Energies -2050.647610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 -1.4920 2.5570 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6679 -183.1078 -180.0651 20.6239 2.4511 10.3781

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550216 Eh

Energy Value Units
HF -2050.9455022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 -1.4920 2.5570 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6679 -183.1078 -180.0651 20.6239 2.4511 10.3781

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550216 Eh

Energy Value Units
HF -2050.9455022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 -1.4920 2.5570 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6679 -183.1078 -180.0651 20.6239 2.4511 10.3781

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.03545496 Eh

Energy Value Units
HF -2051.035455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3096 -1.5969 2.4983 4.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9834 -182.2693 -179.4650 20.6303 2.3350 10.2161

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