GENERAL INFO

Title: picarbutrazox_E_CONF101_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275982
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
4.8881 -4.7895 -0.1856 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3774 -194.3793 -171.6922 32.7137 -11.2176 1.5423

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584926 Eh
Zero-point correction 0.422159 Eh
Thermal correction to Energy 0.450000 Eh
Thermal correction to Enthalpy 0.450945 Eh
Thermal correction to Gibbs Free Energy 0.358771 Eh
Sum of electronic and zero-point Energies -1384.853690 Eh
Sum of electronic and thermal Energies -1384.825849 Eh
Sum of electronic and thermal Enthalpies -1384.824905 Eh
Sum of electronic and thermal Free Energies -1384.917078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8881 -4.7895 -0.1856 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3774 -194.3793 -171.6922 32.7137 -11.2176 1.5423

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
4.8881 -4.7895 -0.1856 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3774 -194.3793 -171.6922 32.7137 -11.2176 1.5423

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
4.8881 -4.7895 -0.1856 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3774 -194.3793 -171.6922 32.7137 -11.2176 1.5423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.37303869 Eh

Energy Value Units
HF -1385.3730387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7825 -4.6982 -0.2772 6.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0320 -193.3221 -171.5032 31.8750 -11.2269 1.5277

Report data Creative Commons License
This HTML file Creative Commons License