GENERAL INFO

Title: Tebufenozide_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344588
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: -1115.54113716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0132 -0.2589 -3.4230 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3830 -155.0261 -157.7326 7.8006 6.3589 -1.7104

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113716 Eh
Zero-point correction 0.457113 Eh
Thermal correction to Energy 0.484185 Eh
Thermal correction to Enthalpy 0.485129 Eh
Thermal correction to Gibbs Free Energy 0.397533 Eh
Sum of electronic and zero-point Energies -1115.084024 Eh
Sum of electronic and thermal Energies -1115.056952 Eh
Sum of electronic and thermal Enthalpies -1115.056008 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
5.0132 -0.2589 -3.4230 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3830 -155.0261 -157.7326 7.8006 6.3589 -1.7104

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113716 Eh

Energy Value Units
HF -1115.5411372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0132 -0.2589 -3.4230 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3830 -155.0261 -157.7326 7.8006 6.3589 -1.7104

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113716 Eh

Energy Value Units
HF -1115.5411372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0132 -0.2589 -3.4230 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3830 -155.0261 -157.7326 7.8006 6.3589 -1.7104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.61541674 Eh

Energy Value Units
HF -1115.6154167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9548 -0.2460 -3.3758 6.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2992 -154.8884 -157.4472 7.5306 6.1905 -1.4377

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