GENERAL INFO

Title: Pyrimidifen_CONF415_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346410
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: -1554.28725857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 -0.5230 -0.5364 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -174.9335 -161.9984 2.3321 -3.1108 -1.1522

JOB |

Energies

Energy Value Units
SCF Done: -1554.28725857 Eh
Zero-point correction 0.456775 Eh
Thermal correction to Energy 0.483588 Eh
Thermal correction to Enthalpy 0.484533 Eh
Thermal correction to Gibbs Free Energy 0.399665 Eh
Sum of electronic and zero-point Energies -1553.830484 Eh
Sum of electronic and thermal Energies -1553.803670 Eh
Sum of electronic and thermal Enthalpies -1553.802726 Eh
Sum of electronic and thermal Free Energies -1553.887593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 -0.5230 -0.5364 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -174.9335 -161.9984 2.3321 -3.1108 -1.1522

JOB |

Energies

Energy Value Units
SCF Done: -1554.28725857 Eh

Energy Value Units
HF -1554.2872586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 -0.5230 -0.5364 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -174.9335 -161.9984 2.3321 -3.1108 -1.1522

JOB |

Energies

Energy Value Units
SCF Done: -1554.28725857 Eh

Energy Value Units
HF -1554.2872586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 -0.5230 -0.5364 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -174.9335 -161.9984 2.3321 -3.1108 -1.1522

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.36707897 Eh

Energy Value Units
HF -1554.367079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7699 -0.5623 -0.5935 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2927 -174.0030 -161.9129 2.1074 -3.0151 -1.2322

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