GENERAL INFO

Title: pefurazoate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432038
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1165.28866950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5228 0.0651 4.6114 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8513 -132.3936 -163.4146 4.3569 -8.3338 -23.3703

JOB |

Energies

Energy Value Units
SCF Done: -1165.28866950 Eh
Zero-point correction 0.394575 Eh
Thermal correction to Energy 0.418662 Eh
Thermal correction to Enthalpy 0.419607 Eh
Thermal correction to Gibbs Free Energy 0.339737 Eh
Sum of electronic and zero-point Energies -1164.894095 Eh
Sum of electronic and thermal Energies -1164.870007 Eh
Sum of electronic and thermal Enthalpies -1164.869063 Eh
Sum of electronic and thermal Free Energies -1164.948932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5228 0.0651 4.6114 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8513 -132.3936 -163.4146 4.3569 -8.3338 -23.3703

JOB |

Energies

Energy Value Units
SCF Done: -1165.28866950 Eh

Energy Value Units
HF -1165.2886695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5228 0.0651 4.6114 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8513 -132.3936 -163.4146 4.3569 -8.3338 -23.3703

JOB |

Energies

Energy Value Units
SCF Done: -1165.28866950 Eh

Energy Value Units
HF -1165.2886695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5228 0.0651 4.6114 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8513 -132.3936 -163.4146 4.3569 -8.3338 -23.3703

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1165.36759579 Eh

Energy Value Units
HF -1165.3675958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4403 0.0221 4.4392 5.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5229 -132.3512 -162.9142 4.0417 -8.3015 -23.0587

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