GENERAL INFO

Title: pyrimorph_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H25ClN2O2
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: -1573.92093831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.3243 -1.6223 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0772 -189.0572 -169.3807 5.7868 -2.8995 10.6728

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093831 Eh
Zero-point correction 0.430266 Eh
Thermal correction to Energy 0.455265 Eh
Thermal correction to Enthalpy 0.456209 Eh
Thermal correction to Gibbs Free Energy 0.373629 Eh
Sum of electronic and zero-point Energies -1573.490673 Eh
Sum of electronic and thermal Energies -1573.465673 Eh
Sum of electronic and thermal Enthalpies -1573.464729 Eh
Sum of electronic and thermal Free Energies -1573.547309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.3243 -1.6223 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0772 -189.0572 -169.3807 5.7868 -2.8995 10.6728

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093831 Eh

Energy Value Units
HF -1573.9209383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.3243 -1.6223 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0772 -189.0572 -169.3807 5.7868 -2.8995 10.6728

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093831 Eh

Energy Value Units
HF -1573.9209383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3126 -1.3243 -1.6223 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0772 -189.0572 -169.3807 5.7868 -2.8995 10.6728

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.00161146 Eh

Energy Value Units
HF -1574.0016115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2073 -1.2230 -1.6244 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3920 -188.1334 -169.0284 5.3216 -2.3993 10.4801

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