GENERAL INFO

Title: binapacryl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424402
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: -1143.46204851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6512 5.4221 -1.0835 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3971 -142.9348 -137.5905 1.4294 -5.3081 -0.4290

JOB |

Energies

Energy Value Units
SCF Done: -1143.46204851 Eh
Zero-point correction 0.319987 Eh
Thermal correction to Energy 0.343347 Eh
Thermal correction to Enthalpy 0.344291 Eh
Thermal correction to Gibbs Free Energy 0.264978 Eh
Sum of electronic and zero-point Energies -1143.142061 Eh
Sum of electronic and thermal Energies -1143.118702 Eh
Sum of electronic and thermal Enthalpies -1143.117757 Eh
Sum of electronic and thermal Free Energies -1143.197070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6512 5.4221 -1.0835 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3971 -142.9348 -137.5905 1.4294 -5.3081 -0.4290

JOB |

Energies

Energy Value Units
SCF Done: -1143.46204851 Eh

Energy Value Units
HF -1143.4620485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6512 5.4221 -1.0835 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3971 -142.9348 -137.5905 1.4294 -5.3081 -0.4290

JOB |

Energies

Energy Value Units
SCF Done: -1143.46204851 Eh

Energy Value Units
HF -1143.4620485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6512 5.4221 -1.0835 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3971 -142.9348 -137.5905 1.4294 -5.3081 -0.4290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.54146735 Eh

Energy Value Units
HF -1143.5414673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5724 5.3051 -1.1001 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2994 -142.1313 -137.0096 1.3767 -4.9036 -0.4795

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