GENERAL INFO

Title: picarbutrazox_Z_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402499
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: -1385.27712716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5071 -0.3549 -1.3592 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9973 -156.9897 -180.9052 -8.9926 -2.4129 3.5147

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712716 Eh
Zero-point correction 0.421919 Eh
Thermal correction to Energy 0.449794 Eh
Thermal correction to Enthalpy 0.450738 Eh
Thermal correction to Gibbs Free Energy 0.359726 Eh
Sum of electronic and zero-point Energies -1384.855208 Eh
Sum of electronic and thermal Energies -1384.827333 Eh
Sum of electronic and thermal Enthalpies -1384.826389 Eh
Sum of electronic and thermal Free Energies -1384.917401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5071 -0.3549 -1.3592 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9973 -156.9897 -180.9052 -8.9926 -2.4129 3.5147

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712716 Eh

Energy Value Units
HF -1385.2771272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5071 -0.3549 -1.3592 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9973 -156.9897 -180.9052 -8.9926 -2.4129 3.5147

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712716 Eh

Energy Value Units
HF -1385.2771272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5071 -0.3549 -1.3592 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9973 -156.9897 -180.9052 -8.9926 -2.4129 3.5147

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.37312099 Eh

Energy Value Units
HF -1385.373121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4756 -0.4224 -1.2347 4.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2903 -157.4106 -180.2102 -8.7794 -2.4264 3.5407

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