GENERAL INFO

Title: picarbutrazox_E_CONF112_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402513
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N7O3
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: -1385.27584926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -4.7899 -0.1856 6.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3685 -194.3804 -171.6920 32.7123 -11.2173 1.5425

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584926 Eh
Zero-point correction 0.422159 Eh
Thermal correction to Energy 0.449999 Eh
Thermal correction to Enthalpy 0.450944 Eh
Thermal correction to Gibbs Free Energy 0.358779 Eh
Sum of electronic and zero-point Energies -1384.853690 Eh
Sum of electronic and thermal Energies -1384.825850 Eh
Sum of electronic and thermal Enthalpies -1384.824906 Eh
Sum of electronic and thermal Free Energies -1384.917070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -4.7899 -0.1856 6.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3685 -194.3804 -171.6920 32.7123 -11.2173 1.5425

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584926 Eh

Energy Value Units
HF -1385.2758493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -4.7899 -0.1856 6.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3685 -194.3804 -171.6920 32.7123 -11.2173 1.5425

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584926 Eh

Energy Value Units
HF -1385.2758493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8885 -4.7899 -0.1856 6.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3685 -194.3804 -171.6920 32.7123 -11.2173 1.5425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.37303815 Eh

Energy Value Units
HF -1385.3730382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7828 -4.6986 -0.2771 6.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0232 -193.3232 -171.5031 31.8736 -11.2267 1.5279

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