GENERAL INFO

Title: Tebufenozide_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344589
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
-5.0129 -0.2589 -3.4224 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3874 -155.0220 -157.7310 -7.8008 -6.3531 -1.7062

JOB |

Energies

Energy Value Units
SCF Done: -1115.54113716 Eh
Zero-point correction 0.457111 Eh
Thermal correction to Energy 0.484186 Eh
Thermal correction to Enthalpy 0.485130 Eh
Thermal correction to Gibbs Free Energy 0.397517 Eh
Sum of electronic and zero-point Energies -1115.084026 Eh
Sum of electronic and thermal Energies -1115.056952 Eh
Sum of electronic and thermal Enthalpies -1115.056007 Eh
Sum of electronic and thermal Free Energies -1115.143621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0129 -0.2589 -3.4224 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3874 -155.0220 -157.7310 -7.8008 -6.3531 -1.7062

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
-5.0129 -0.2589 -3.4224 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3874 -155.0220 -157.7310 -7.8008 -6.3531 -1.7062

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
-5.0129 -0.2589 -3.4224 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3874 -155.0220 -157.7310 -7.8008 -6.3531 -1.7062

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.61541723 Eh

Energy Value Units
HF -1115.6154172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9546 -0.2459 -3.3751 6.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3035 -154.8844 -157.4458 -7.5309 -6.1846 -1.4335

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