GENERAL INFO

Title: Pyrimidifen_CONF373_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346412
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: -1554.28679470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 0.8208 1.7053 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3277 -175.0107 -162.1734 0.8563 2.2732 -1.2824

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679470 Eh
Zero-point correction 0.456247 Eh
Thermal correction to Energy 0.483419 Eh
Thermal correction to Enthalpy 0.484363 Eh
Thermal correction to Gibbs Free Energy 0.397278 Eh
Sum of electronic and zero-point Energies -1553.830547 Eh
Sum of electronic and thermal Energies -1553.803376 Eh
Sum of electronic and thermal Enthalpies -1553.802432 Eh
Sum of electronic and thermal Free Energies -1553.889517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 0.8208 1.7053 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3277 -175.0107 -162.1734 0.8563 2.2732 -1.2824

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679470 Eh

Energy Value Units
HF -1554.2867947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 0.8208 1.7053 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3277 -175.0107 -162.1734 0.8563 2.2732 -1.2824

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679470 Eh

Energy Value Units
HF -1554.2867947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1118 0.8208 1.7053 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3277 -175.0107 -162.1734 0.8563 2.2732 -1.2824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.36689553 Eh

Energy Value Units
HF -1554.3668955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1157 0.7239 1.6747 2.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8979 -174.0479 -162.0420 0.7942 2.0676 -1.0522

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