GENERAL INFO

Title: pyrimorph_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399547
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: -1573.92145462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9320 -1.5163 2.9442 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2897 -173.3052 -178.9051 7.7149 1.5813 -6.1879

JOB |

Energies

Energy Value Units
SCF Done: -1573.92145462 Eh
Zero-point correction 0.430396 Eh
Thermal correction to Energy 0.455323 Eh
Thermal correction to Enthalpy 0.456268 Eh
Thermal correction to Gibbs Free Energy 0.374389 Eh
Sum of electronic and zero-point Energies -1573.491058 Eh
Sum of electronic and thermal Energies -1573.466131 Eh
Sum of electronic and thermal Enthalpies -1573.465187 Eh
Sum of electronic and thermal Free Energies -1573.547065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9320 -1.5163 2.9442 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2897 -173.3052 -178.9051 7.7149 1.5813 -6.1879

JOB |

Energies

Energy Value Units
SCF Done: -1573.92145462 Eh

Energy Value Units
HF -1573.9214546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9320 -1.5163 2.9442 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2897 -173.3052 -178.9051 7.7149 1.5813 -6.1879

JOB |

Energies

Energy Value Units
SCF Done: -1573.92145462 Eh

Energy Value Units
HF -1573.9214546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9320 -1.5163 2.9442 5.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2897 -173.3052 -178.9051 7.7149 1.5813 -6.1879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.00217370 Eh

Energy Value Units
HF -1574.0021737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7854 -1.4339 2.9378 5.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4804 -172.7161 -178.2597 7.4227 1.0405 -6.1329

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