GENERAL INFO

Title: picarbutrazox_Z_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402498
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: -1385.27712717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5064 -0.3570 -1.3622 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9895 -156.9883 -180.9185 8.9981 2.4092 3.5053

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712717 Eh
Zero-point correction 0.421919 Eh
Thermal correction to Energy 0.449795 Eh
Thermal correction to Enthalpy 0.450739 Eh
Thermal correction to Gibbs Free Energy 0.359717 Eh
Sum of electronic and zero-point Energies -1384.855208 Eh
Sum of electronic and thermal Energies -1384.827332 Eh
Sum of electronic and thermal Enthalpies -1384.826388 Eh
Sum of electronic and thermal Free Energies -1384.917410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5063 -0.3570 -1.3622 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9895 -156.9883 -180.9186 8.9981 2.4092 3.5053

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712717 Eh

Energy Value Units
HF -1385.2771272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5063 -0.3570 -1.3622 4.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9895 -156.9883 -180.9185 8.9981 2.4092 3.5053

JOB |

Energies

Energy Value Units
SCF Done: -1385.27712717 Eh

Energy Value Units
HF -1385.2771272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5063 -0.3570 -1.3622 4.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9895 -156.9883 -180.9185 8.9981 2.4092 3.5053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1385.37312138 Eh

Energy Value Units
HF -1385.3731214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 -0.4245 -1.2376 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2825 -157.4092 -180.2232 8.7846 2.4228 3.5316

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