GENERAL INFO

Title: Etofenprox_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452636
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: -1195.55736303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.2452 2.4268 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1476 -168.8568 -165.6831 -6.0076 0.6398 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736303 Eh
Zero-point correction 0.471994 Eh
Thermal correction to Energy 0.497828 Eh
Thermal correction to Enthalpy 0.498773 Eh
Thermal correction to Gibbs Free Energy 0.415479 Eh
Sum of electronic and zero-point Energies -1195.085369 Eh
Sum of electronic and thermal Energies -1195.059535 Eh
Sum of electronic and thermal Enthalpies -1195.058590 Eh
Sum of electronic and thermal Free Energies -1195.141884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.2452 2.4268 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1476 -168.8568 -165.6831 -6.0076 0.6398 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736303 Eh

Energy Value Units
HF -1195.557363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.2452 2.4268 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1476 -168.8568 -165.6831 -6.0076 0.6398 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1195.55736303 Eh

Energy Value Units
HF -1195.557363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 1.2452 2.4268 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1476 -168.8568 -165.6831 -6.0076 0.6398 -0.0614

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.64121812 Eh

Energy Value Units
HF -1195.6412181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5713 1.1438 2.2403 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5685 -168.6470 -165.4125 -5.7046 0.5439 -0.0578

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