GENERAL INFO

Title: Cyenopyrafen_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347850
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
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: -1248.32087712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 5.5233 -1.3538 6.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0345 -186.4717 -176.1424 -9.9155 7.6072 -6.7572

JOB |

Energies

Energy Value Units
SCF Done: -1248.32087712 Eh
Zero-point correction 0.504638 Eh
Thermal correction to Energy 0.535992 Eh
Thermal correction to Enthalpy 0.536936 Eh
Thermal correction to Gibbs Free Energy 0.440550 Eh
Sum of electronic and zero-point Energies -1247.816239 Eh
Sum of electronic and thermal Energies -1247.784885 Eh
Sum of electronic and thermal Enthalpies -1247.783941 Eh
Sum of electronic and thermal Free Energies -1247.880328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 5.5233 -1.3538 6.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0345 -186.4717 -176.1424 -9.9155 7.6072 -6.7572

JOB |

Energies

Energy Value Units
SCF Done: -1248.32087712 Eh

Energy Value Units
HF -1248.3208771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 5.5233 -1.3538 6.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0345 -186.4717 -176.1424 -9.9155 7.6072 -6.7572

JOB |

Energies

Energy Value Units
SCF Done: -1248.32087712 Eh

Energy Value Units
HF -1248.3208771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0753 5.5233 -1.3538 6.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0345 -186.4717 -176.1424 -9.9155 7.6072 -6.7572

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1248.40520551 Eh

Energy Value Units
HF -1248.4052055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0480 5.5173 -1.3598 6.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7969 -186.2751 -175.8967 -9.8045 7.3815 -6.4417

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