GENERAL INFO

Title: Pyrimidifen_CONF365_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346413
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H28ClN3O2
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: -1554.28629342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5261 0.0661 -0.4533 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2538 -169.6282 -163.9698 -10.4161 1.1897 -5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1554.28629342 Eh
Zero-point correction 0.456170 Eh
Thermal correction to Energy 0.483285 Eh
Thermal correction to Enthalpy 0.484229 Eh
Thermal correction to Gibbs Free Energy 0.396304 Eh
Sum of electronic and zero-point Energies -1553.830123 Eh
Sum of electronic and thermal Energies -1553.803008 Eh
Sum of electronic and thermal Enthalpies -1553.802064 Eh
Sum of electronic and thermal Free Energies -1553.889989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5261 0.0661 -0.4533 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2538 -169.6282 -163.9698 -10.4161 1.1897 -5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1554.28629342 Eh

Energy Value Units
HF -1554.2862934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5261 0.0661 -0.4533 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2538 -169.6282 -163.9698 -10.4161 1.1897 -5.5357

JOB |

Energies

Energy Value Units
SCF Done: -1554.28629342 Eh

Energy Value Units
HF -1554.2862934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5261 0.0661 -0.4533 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2539 -169.6282 -163.9698 -10.4161 1.1897 -5.5357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.36643576 Eh

Energy Value Units
HF -1554.3664358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 0.1907 -0.4686 1.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2303 -168.8622 -163.5907 -10.1258 1.1687 -5.1723

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