GENERAL INFO

Title: binapacryl_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424388
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N2O6
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: -1143.46996930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7288 6.4554 -1.4813 10.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1143.46996930 Eh
Zero-point correction 0.318734 Eh
Thermal correction to Energy 0.342333 Eh
Thermal correction to Enthalpy 0.343277 Eh
Thermal correction to Gibbs Free Energy 0.262297 Eh
Sum of electronic and zero-point Energies -1143.151235 Eh
Sum of electronic and thermal Energies -1143.127636 Eh
Sum of electronic and thermal Enthalpies -1143.126692 Eh
Sum of electronic and thermal Free Energies -1143.207672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7288 6.4554 -1.4813 10.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1143.46996930 Eh

Energy Value Units
HF -1143.4699693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7288 6.4554 -1.4813 10.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1143.46996930 Eh

Energy Value Units
HF -1143.4699693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7288 6.4554 -1.4813 10.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7337 -147.2356 -139.1975 -2.6315 3.9767 -5.1221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54700278 Eh

Energy Value Units
HF -1143.5470028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6899 6.3426 -1.5836 10.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8762 -146.4777 -138.6527 -2.6819 3.7510 -4.9105

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