GENERAL INFO

Title: Etofenprox_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452635
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.55736302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 1.2460 2.4265 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1478 -168.8568 -165.6834 -6.0048 0.6405 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736302 Eh
Zero-point correction 0.471994 Eh
Thermal correction to Energy 0.497829 Eh
Thermal correction to Enthalpy 0.498774 Eh
Thermal correction to Gibbs Free Energy 0.415471 Eh
Sum of electronic and zero-point Energies -1195.085369 Eh
Sum of electronic and thermal Energies -1195.059534 Eh
Sum of electronic and thermal Enthalpies -1195.058589 Eh
Sum of electronic and thermal Free Energies -1195.141892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 1.2460 2.4265 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1478 -168.8568 -165.6834 -6.0048 0.6405 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736302 Eh

Energy Value Units
HF -1195.557363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 1.2460 2.4265 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1478 -168.8568 -165.6834 -6.0048 0.6405 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736302 Eh

Energy Value Units
HF -1195.557363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 1.2460 2.4265 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1478 -168.8568 -165.6834 -6.0048 0.6405 -0.0581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.64121918 Eh

Energy Value Units
HF -1195.6412192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5718 1.1445 2.2400 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5687 -168.6471 -165.4128 -5.7020 0.5444 -0.0545

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