GENERAL INFO

Title: furametpyr_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424112
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O2
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: -1435.11649029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -4.6012 3.4381 6.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660

JOB |

Energies

Energy Value Units
SCF Done: -1435.11649029 Eh
Zero-point correction 0.346397 Eh
Thermal correction to Energy 0.369057 Eh
Thermal correction to Enthalpy 0.370001 Eh
Thermal correction to Gibbs Free Energy 0.293794 Eh
Sum of electronic and zero-point Energies -1434.770093 Eh
Sum of electronic and thermal Energies -1434.747433 Eh
Sum of electronic and thermal Enthalpies -1434.746489 Eh
Sum of electronic and thermal Free Energies -1434.822696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -4.6012 3.4381 6.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660

JOB |

Energies

Energy Value Units
SCF Done: -1435.11649029 Eh

Energy Value Units
HF -1435.1164903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -4.6012 3.4381 6.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660

JOB |

Energies

Energy Value Units
SCF Done: -1435.11649029 Eh

Energy Value Units
HF -1435.1164903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7381 -4.6012 3.4381 6.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3794 -149.2460 -144.8059 16.3441 1.0753 -3.4660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1435.18757748 Eh

Energy Value Units
HF -1435.1875775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8208 -4.5309 3.2676 5.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2405 -148.9941 -144.3337 16.4009 1.0284 -3.3202

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