GENERAL INFO

Title: Tebufenozide_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344587
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O2
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: -1115.54113712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 -0.2571 -3.4232 6.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3914 -155.0104 -157.7352 7.7995 6.3579 -1.7059

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113712 Eh
Zero-point correction 0.457112 Eh
Thermal correction to Energy 0.484184 Eh
Thermal correction to Enthalpy 0.485128 Eh
Thermal correction to Gibbs Free Energy 0.397533 Eh
Sum of electronic and zero-point Energies -1115.084025 Eh
Sum of electronic and thermal Energies -1115.056953 Eh
Sum of electronic and thermal Enthalpies -1115.056009 Eh
Sum of electronic and thermal Free Energies -1115.143604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 -0.2571 -3.4232 6.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3914 -155.0104 -157.7352 7.7995 6.3579 -1.7059

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113712 Eh

Energy Value Units
HF -1115.5411371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 -0.2571 -3.4232 6.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3914 -155.0104 -157.7352 7.7995 6.3579 -1.7059

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113712 Eh

Energy Value Units
HF -1115.5411371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0124 -0.2571 -3.4232 6.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3914 -155.0104 -157.7352 7.7995 6.3579 -1.7059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.61541635 Eh

Energy Value Units
HF -1115.6154164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9540 -0.2442 -3.3760 5.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3073 -154.8732 -157.4497 7.5295 6.1895 -1.4334

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