GENERAL INFO

Title: Pyrimidifen_CONF395_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346411
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: -1554.28679464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.8234 -1.7075 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3276 -175.0126 -162.1718 -0.8394 2.2655 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679464 Eh
Zero-point correction 0.456244 Eh
Thermal correction to Energy 0.483417 Eh
Thermal correction to Enthalpy 0.484361 Eh
Thermal correction to Gibbs Free Energy 0.397272 Eh
Sum of electronic and zero-point Energies -1553.830551 Eh
Sum of electronic and thermal Energies -1553.803378 Eh
Sum of electronic and thermal Enthalpies -1553.802434 Eh
Sum of electronic and thermal Free Energies -1553.889522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.8234 -1.7075 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3276 -175.0126 -162.1718 -0.8394 2.2655 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679464 Eh

Energy Value Units
HF -1554.2867946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.8234 -1.7075 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3276 -175.0126 -162.1718 -0.8394 2.2655 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -1554.28679464 Eh

Energy Value Units
HF -1554.2867946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 0.8234 -1.7075 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3276 -175.0126 -162.1718 -0.8394 2.2655 1.2809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1554.36689520 Eh

Energy Value Units
HF -1554.3668952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1162 0.7263 -1.6767 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8977 -174.0498 -162.0406 -0.7781 2.0604 1.0507

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