GENERAL INFO

Title: picarbutrazox_E_CONF92_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402510
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: -1385.27584927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8888 -4.7889 -0.1858 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3900 -194.3746 -171.6924 32.7167 -11.2179 1.5407

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584927 Eh
Zero-point correction 0.422160 Eh
Thermal correction to Energy 0.450002 Eh
Thermal correction to Enthalpy 0.450946 Eh
Thermal correction to Gibbs Free Energy 0.358754 Eh
Sum of electronic and zero-point Energies -1384.853689 Eh
Sum of electronic and thermal Energies -1384.825847 Eh
Sum of electronic and thermal Enthalpies -1384.824903 Eh
Sum of electronic and thermal Free Energies -1384.917096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8888 -4.7889 -0.1858 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3900 -194.3746 -171.6924 32.7167 -11.2179 1.5407

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584927 Eh

Energy Value Units
HF -1385.2758493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8888 -4.7889 -0.1858 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3900 -194.3746 -171.6924 32.7167 -11.2179 1.5407

JOB |

Energies

Energy Value Units
SCF Done: -1385.27584927 Eh

Energy Value Units
HF -1385.2758493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8888 -4.7889 -0.1858 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3900 -194.3746 -171.6924 32.7167 -11.2179 1.5407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.37303964 Eh

Energy Value Units
HF -1385.3730396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7832 -4.6976 -0.2773 6.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0442 -193.3176 -171.5035 31.8779 -11.2272 1.5262

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