GENERAL INFO

Title: binapacryl_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424399
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

JOB |

Energies

Energy Value Units
SCF Done: -1143.46102070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2750 5.7652 0.0113 7.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1339 -142.5469 -138.4350 3.0701 5.4294 0.6171

JOB |

Energies

Energy Value Units
SCF Done: -1143.46102070 Eh
Zero-point correction 0.319764 Eh
Thermal correction to Energy 0.343286 Eh
Thermal correction to Enthalpy 0.344231 Eh
Thermal correction to Gibbs Free Energy 0.263522 Eh
Sum of electronic and zero-point Energies -1143.141257 Eh
Sum of electronic and thermal Energies -1143.117734 Eh
Sum of electronic and thermal Enthalpies -1143.116790 Eh
Sum of electronic and thermal Free Energies -1143.197499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2750 5.7652 0.0113 7.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1339 -142.5469 -138.4350 3.0700 5.4294 0.6171

JOB |

Energies

Energy Value Units
SCF Done: -1143.46102070 Eh

Energy Value Units
HF -1143.4610207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2750 5.7652 0.0113 7.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1339 -142.5469 -138.4350 3.0700 5.4294 0.6172

JOB |

Energies

Energy Value Units
SCF Done: -1143.46102070 Eh

Energy Value Units
HF -1143.4610207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2750 5.7652 0.0113 7.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1339 -142.5469 -138.4350 3.0700 5.4294 0.6172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54042255 Eh

Energy Value Units
HF -1143.5404225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1960 5.6601 0.0490 7.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0577 -141.6781 -137.9010 2.9202 5.0714 0.6455

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