GENERAL INFO

Title: Tebufenozide_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344586
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: -1115.54104163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 -0.0658 -3.0700 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4516 -153.0876 -157.0343 7.9172 5.5740 -0.3806

JOB |

Energies

Energy Value Units
SCF Done: -1115.54104163 Eh
Zero-point correction 0.457061 Eh
Thermal correction to Energy 0.484163 Eh
Thermal correction to Enthalpy 0.485107 Eh
Thermal correction to Gibbs Free Energy 0.397324 Eh
Sum of electronic and zero-point Energies -1115.083980 Eh
Sum of electronic and thermal Energies -1115.056879 Eh
Sum of electronic and thermal Enthalpies -1115.055935 Eh
Sum of electronic and thermal Free Energies -1115.143718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 -0.0658 -3.0700 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4516 -153.0876 -157.0343 7.9172 5.5740 -0.3806

JOB |

Energies

Energy Value Units
SCF Done: -1115.54104163 Eh

Energy Value Units
HF -1115.5410416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 -0.0658 -3.0700 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4516 -153.0876 -157.0343 7.9172 5.5740 -0.3806

JOB |

Energies

Energy Value Units
SCF Done: -1115.54104163 Eh

Energy Value Units
HF -1115.5410416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 -0.0658 -3.0700 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4516 -153.0877 -157.0343 7.9172 5.5740 -0.3806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1115.61532541 Eh

Energy Value Units
HF -1115.6153254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2729 -0.0532 -3.0248 6.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2657 -152.9862 -156.8121 7.6204 5.4117 -0.1528

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