GENERAL INFO

Title: Cyphenothrin_RR_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452546
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO3
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: -1210.36220681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -3.7812 2.2532 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -183.6902 -165.8754 -2.7935 0.7884 15.3492

JOB |

Energies

Energy Value Units
SCF Done: -1210.36220681 Eh
Zero-point correction 0.432365 Eh
Thermal correction to Energy 0.459800 Eh
Thermal correction to Enthalpy 0.460744 Eh
Thermal correction to Gibbs Free Energy 0.369681 Eh
Sum of electronic and zero-point Energies -1209.929841 Eh
Sum of electronic and thermal Energies -1209.902407 Eh
Sum of electronic and thermal Enthalpies -1209.901463 Eh
Sum of electronic and thermal Free Energies -1209.992526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -3.7812 2.2532 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -183.6902 -165.8754 -2.7935 0.7884 15.3492

JOB |

Energies

Energy Value Units
SCF Done: -1210.36220681 Eh

Energy Value Units
HF -1210.3622068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -3.7812 2.2532 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -183.6902 -165.8754 -2.7935 0.7884 15.3492

JOB |

Energies

Energy Value Units
SCF Done: -1210.36220681 Eh

Energy Value Units
HF -1210.3622068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -3.7812 2.2532 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3667 -183.6902 -165.8754 -2.7935 0.7884 15.3492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.44673779 Eh

Energy Value Units
HF -1210.4467378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7252 -3.7713 2.2751 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8019 -183.8345 -165.7058 -2.5582 0.6608 15.0956

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