GENERAL INFO

Title: pyrimorph_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399545
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: -1573.91964345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0502 -1.9672 1.5911 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9974 -186.6008 -173.4366 3.4060 2.9404 -12.0571

JOB |

Energies

Energy Value Units
SCF Done: -1573.91964345 Eh
Zero-point correction 0.430106 Eh
Thermal correction to Energy 0.455185 Eh
Thermal correction to Enthalpy 0.456129 Eh
Thermal correction to Gibbs Free Energy 0.372817 Eh
Sum of electronic and zero-point Energies -1573.489538 Eh
Sum of electronic and thermal Energies -1573.464459 Eh
Sum of electronic and thermal Enthalpies -1573.463514 Eh
Sum of electronic and thermal Free Energies -1573.546826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0502 -1.9672 1.5911 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9974 -186.6008 -173.4366 3.4060 2.9404 -12.0571

JOB |

Energies

Energy Value Units
SCF Done: -1573.91964345 Eh

Energy Value Units
HF -1573.9196435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0502 -1.9672 1.5911 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9974 -186.6008 -173.4366 3.4060 2.9404 -12.0571

JOB |

Energies

Energy Value Units
SCF Done: -1573.91964345 Eh

Energy Value Units
HF -1573.9196435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0502 -1.9672 1.5911 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9974 -186.6008 -173.4366 3.4060 2.9404 -12.0571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.00027323 Eh

Energy Value Units
HF -1574.0002732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9480 -1.8518 1.6026 3.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3074 -185.7663 -172.9763 3.0681 2.3612 -11.8339

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