GENERAL INFO

Title: binapacryl_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424401
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: -1143.46172972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 4.4480 0.8796 7.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3803

JOB |

Energies

Energy Value Units
SCF Done: -1143.46172972 Eh
Zero-point correction 0.319810 Eh
Thermal correction to Energy 0.343340 Eh
Thermal correction to Enthalpy 0.344285 Eh
Thermal correction to Gibbs Free Energy 0.263950 Eh
Sum of electronic and zero-point Energies -1143.141920 Eh
Sum of electronic and thermal Energies -1143.118389 Eh
Sum of electronic and thermal Enthalpies -1143.117445 Eh
Sum of electronic and thermal Free Energies -1143.197779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 4.4480 0.8796 7.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3803

JOB |

Energies

Energy Value Units
SCF Done: -1143.46172972 Eh

Energy Value Units
HF -1143.4617297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 4.4480 0.8796 7.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3804

JOB |

Energies

Energy Value Units
SCF Done: -1143.46172972 Eh

Energy Value Units
HF -1143.4617297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 4.4480 0.8796 7.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54095708 Eh

Energy Value Units
HF -1143.5409571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7943 4.3172 0.9240 7.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2305 -142.9362 -137.9064 1.8948 3.8286 4.1990

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