GENERAL INFO

Title: Benzpyrimoxan_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352371
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1253.84040462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 2.7621 -0.0321 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2413 -111.2763 -142.0515 21.0062 -1.4383 -3.2327

JOB |

Energies

Energy Value Units
SCF Done: -1253.84040462 Eh
Zero-point correction 0.296629 Eh
Thermal correction to Energy 0.316925 Eh
Thermal correction to Enthalpy 0.317869 Eh
Thermal correction to Gibbs Free Energy 0.243479 Eh
Sum of electronic and zero-point Energies -1253.543776 Eh
Sum of electronic and thermal Energies -1253.523480 Eh
Sum of electronic and thermal Enthalpies -1253.522536 Eh
Sum of electronic and thermal Free Energies -1253.596926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 2.7621 -0.0321 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2412 -111.2763 -142.0515 21.0062 -1.4383 -3.2327

JOB |

Energies

Energy Value Units
SCF Done: -1253.84040462 Eh

Energy Value Units
HF -1253.8404046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 2.7621 -0.0321 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2413 -111.2763 -142.0515 21.0062 -1.4383 -3.2327

JOB |

Energies

Energy Value Units
SCF Done: -1253.84040462 Eh

Energy Value Units
HF -1253.8404046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 2.7621 -0.0321 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2413 -111.2763 -142.0515 21.0062 -1.4383 -3.2327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92429486 Eh

Energy Value Units
HF -1253.9242949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2154 2.7092 -0.0288 2.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2320 -111.8334 -141.3192 20.5094 -1.3369 -3.1400

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