GENERAL INFO

Title: binapacryl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237191
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: -1143.47141295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6214 6.6095 1.5038 10.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9644 -145.7972 -140.0049 0.9815 4.1724 5.1275

JOB |

Energies

Energy Value Units
SCF Done: -1143.47141295 Eh
Zero-point correction 0.318697 Eh
Thermal correction to Energy 0.342262 Eh
Thermal correction to Enthalpy 0.343206 Eh
Thermal correction to Gibbs Free Energy 0.262046 Eh
Sum of electronic and zero-point Energies -1143.152716 Eh
Sum of electronic and thermal Energies -1143.129151 Eh
Sum of electronic and thermal Enthalpies -1143.128207 Eh
Sum of electronic and thermal Free Energies -1143.209367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6214 6.6095 1.5038 10.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9644 -145.7972 -140.0049 0.9815 4.1724 5.1275

JOB |

Energies

Energy Value Units
SCF Done: -1143.47141295 Eh

Energy Value Units
HF -1143.4714129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6214 6.6095 1.5038 10.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9644 -145.7972 -140.0049 0.9815 4.1724 5.1275

JOB |

Energies

Energy Value Units
SCF Done: -1143.47141295 Eh

Energy Value Units
HF -1143.4714129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6214 6.6095 1.5038 10.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9644 -145.7972 -140.0049 0.9815 4.1724 5.1275

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54843713 Eh

Energy Value Units
HF -1143.5484371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5901 6.5079 1.6024 10.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1061 -144.9565 -139.5261 1.0076 3.9208 4.9622

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