GENERAL INFO

Title: Hydramethylnon_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345421
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: -1785.71684857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 3.8920 -0.4135 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2330 -197.2119 -204.3764 -5.7315 6.3548 -1.5721

JOB |

Energies

Energy Value Units
SCF Done: -1785.71684857 Eh
Zero-point correction 0.453648 Eh
Thermal correction to Energy 0.486285 Eh
Thermal correction to Enthalpy 0.487229 Eh
Thermal correction to Gibbs Free Energy 0.381133 Eh
Sum of electronic and zero-point Energies -1785.263200 Eh
Sum of electronic and thermal Energies -1785.230564 Eh
Sum of electronic and thermal Enthalpies -1785.229620 Eh
Sum of electronic and thermal Free Energies -1785.335716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 3.8920 -0.4135 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2331 -197.2119 -204.3764 -5.7315 6.3548 -1.5721

JOB |

Energies

Energy Value Units
SCF Done: -1785.71684857 Eh

Energy Value Units
HF -1785.7168486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 3.8920 -0.4135 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2330 -197.2119 -204.3764 -5.7315 6.3548 -1.5721

JOB |

Energies

Energy Value Units
SCF Done: -1785.71684857 Eh

Energy Value Units
HF -1785.7168486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 3.8920 -0.4135 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2330 -197.2119 -204.3764 -5.7315 6.3548 -1.5721

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1785.83637234 Eh

Energy Value Units
HF -1785.8363723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0414 3.6714 -0.3956 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9536 -196.7171 -203.5407 -5.0221 6.0684 -1.5080

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