GENERAL INFO

Title: binapacryl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424390
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: -1143.47050051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7912 8.3262 0.1079 10.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2057 -145.2408 -139.6373 2.1068 7.5887 0.0945

JOB |

Energies

Energy Value Units
SCF Done: -1143.47050051 Eh
Zero-point correction 0.318410 Eh
Thermal correction to Energy 0.341983 Eh
Thermal correction to Enthalpy 0.342927 Eh
Thermal correction to Gibbs Free Energy 0.261909 Eh
Sum of electronic and zero-point Energies -1143.152090 Eh
Sum of electronic and thermal Energies -1143.128518 Eh
Sum of electronic and thermal Enthalpies -1143.127574 Eh
Sum of electronic and thermal Free Energies -1143.208592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7912 8.3262 0.1079 10.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2057 -145.2408 -139.6373 2.1067 7.5887 0.0945

JOB |

Energies

Energy Value Units
SCF Done: -1143.47050051 Eh

Energy Value Units
HF -1143.4705005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7912 8.3262 0.1079 10.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2057 -145.2408 -139.6373 2.1067 7.5887 0.0945

JOB |

Energies

Energy Value Units
SCF Done: -1143.47050051 Eh

Energy Value Units
HF -1143.4705005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7912 8.3262 0.1079 10.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2057 -145.2408 -139.6373 2.1067 7.5887 0.0945

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54766452 Eh

Energy Value Units
HF -1143.5476645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7799 8.2836 0.1920 10.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4435 -144.4113 -139.1358 1.9709 7.2156 0.1235

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