GENERAL INFO

Title: pefurazoate_CONF151_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432049
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.26301831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 -2.0135 3.7973 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1463 -168.2239 -154.2657 3.3174 0.6571 -9.0318

JOB |

Energies

Energy Value Units
SCF Done: -1165.26301831 Eh
Zero-point correction 0.394833 Eh
Thermal correction to Energy 0.419346 Eh
Thermal correction to Enthalpy 0.420291 Eh
Thermal correction to Gibbs Free Energy 0.337564 Eh
Sum of electronic and zero-point Energies -1164.868185 Eh
Sum of electronic and thermal Energies -1164.843672 Eh
Sum of electronic and thermal Enthalpies -1164.842728 Eh
Sum of electronic and thermal Free Energies -1164.925454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 -2.0135 3.7973 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1463 -168.2239 -154.2657 3.3174 0.6571 -9.0318

JOB |

Energies

Energy Value Units
SCF Done: -1165.26301831 Eh

Energy Value Units
HF -1165.2630183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 -2.0135 3.7973 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1462 -168.2238 -154.2657 3.3174 0.6571 -9.0318

JOB |

Energies

Energy Value Units
SCF Done: -1165.26301831 Eh

Energy Value Units
HF -1165.2630183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 -2.0135 3.7973 4.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1463 -168.2239 -154.2657 3.3174 0.6571 -9.0318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.34368934 Eh

Energy Value Units
HF -1165.3436893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4865 -1.8966 3.7434 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5841 -167.7238 -153.7472 3.1453 0.7472 -8.8526

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