GENERAL INFO

Title: Fluvalinate-tau_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452702
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H22ClF3N2O3
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: -2099.46865895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1093 -2.7730 0.8987 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5537 -215.1582 -206.9209 -22.0516 -6.0557 -2.7880

JOB |

Energies

Energy Value Units
SCF Done: -2099.46865895 Eh
Zero-point correction 0.431572 Eh
Thermal correction to Energy 0.463595 Eh
Thermal correction to Enthalpy 0.464539 Eh
Thermal correction to Gibbs Free Energy 0.364386 Eh
Sum of electronic and zero-point Energies -2099.037087 Eh
Sum of electronic and thermal Energies -2099.005064 Eh
Sum of electronic and thermal Enthalpies -2099.004120 Eh
Sum of electronic and thermal Free Energies -2099.104273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1093 -2.7730 0.8987 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5537 -215.1582 -206.9209 -22.0516 -6.0557 -2.7880

JOB |

Energies

Energy Value Units
SCF Done: -2099.46865895 Eh

Energy Value Units
HF -2099.468659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1093 -2.7730 0.8987 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5537 -215.1582 -206.9209 -22.0516 -6.0557 -2.7880

JOB |

Energies

Energy Value Units
SCF Done: -2099.46865895 Eh

Energy Value Units
HF -2099.468659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1093 -2.7730 0.8987 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5537 -215.1582 -206.9209 -22.0516 -6.0557 -2.7880

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.58654729 Eh

Energy Value Units
HF -2099.5865473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9243 -2.7734 0.8066 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4487 -214.4561 -206.4862 -22.2143 -5.8220 -2.3095

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