GENERAL INFO

Title: Permethrin_cis_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H20Cl2O3
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: -1958.68989926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.5879 2.4448 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810

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Energies

Energy Value Units
SCF Done: -1958.68989926 Eh
Zero-point correction 0.360577 Eh
Thermal correction to Energy 0.385054 Eh
Thermal correction to Enthalpy 0.385998 Eh
Thermal correction to Gibbs Free Energy 0.302873 Eh
Sum of electronic and zero-point Energies -1958.329322 Eh
Sum of electronic and thermal Energies -1958.304845 Eh
Sum of electronic and thermal Enthalpies -1958.303901 Eh
Sum of electronic and thermal Free Energies -1958.387026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.5879 2.4448 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810

JOB |

Energies

Energy Value Units
SCF Done: -1958.68989926 Eh

Energy Value Units
HF -1958.6898993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.5879 2.4448 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810

JOB |

Energies

Energy Value Units
SCF Done: -1958.68989926 Eh

Energy Value Units
HF -1958.6898993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 2.5879 2.4448 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1958.77400346 Eh

Energy Value Units
HF -1958.7740035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 2.4750 2.4082 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0274 -164.6552 -166.9164 1.1812 -5.3221 3.1060

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