GENERAL INFO

Title: Hydramethylnon_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345419
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H24F6N4
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: -1785.71569290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 3.5040 -0.2206 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6172 -203.8384 -205.9240 -14.8950 6.1620 3.4126

JOB |

Energies

Energy Value Units
SCF Done: -1785.71569290 Eh
Zero-point correction 0.453621 Eh
Thermal correction to Energy 0.486241 Eh
Thermal correction to Enthalpy 0.487186 Eh
Thermal correction to Gibbs Free Energy 0.380899 Eh
Sum of electronic and zero-point Energies -1785.262072 Eh
Sum of electronic and thermal Energies -1785.229451 Eh
Sum of electronic and thermal Enthalpies -1785.228507 Eh
Sum of electronic and thermal Free Energies -1785.334794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 3.5040 -0.2206 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6173 -203.8384 -205.9240 -14.8950 6.1620 3.4126

JOB |

Energies

Energy Value Units
SCF Done: -1785.71569290 Eh

Energy Value Units
HF -1785.7156929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 3.5040 -0.2206 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6172 -203.8384 -205.9240 -14.8950 6.1620 3.4126

JOB |

Energies

Energy Value Units
SCF Done: -1785.71569290 Eh

Energy Value Units
HF -1785.7156929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 3.5040 -0.2206 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6172 -203.8384 -205.9240 -14.8950 6.1620 3.4126

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.83514731 Eh

Energy Value Units
HF -1785.8351473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1914 3.2879 -0.1891 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2167 -203.4905 -205.0485 -14.5261 5.8642 3.4273

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