GENERAL INFO

Title: Benzpyrimoxan_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352369
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: -1253.84002974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 2.1767 -1.0599 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2666 -121.9406 -131.2090 -18.8805 4.0309 -1.2224

JOB |

Energies

Energy Value Units
SCF Done: -1253.84002974 Eh
Zero-point correction 0.297032 Eh
Thermal correction to Energy 0.317301 Eh
Thermal correction to Enthalpy 0.318245 Eh
Thermal correction to Gibbs Free Energy 0.243068 Eh
Sum of electronic and zero-point Energies -1253.542998 Eh
Sum of electronic and thermal Energies -1253.522729 Eh
Sum of electronic and thermal Enthalpies -1253.521784 Eh
Sum of electronic and thermal Free Energies -1253.596962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 2.1767 -1.0599 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2666 -121.9406 -131.2090 -18.8805 4.0309 -1.2224

JOB |

Energies

Energy Value Units
SCF Done: -1253.84002974 Eh

Energy Value Units
HF -1253.8400297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 2.1767 -1.0599 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2666 -121.9406 -131.2090 -18.8805 4.0309 -1.2224

JOB |

Energies

Energy Value Units
SCF Done: -1253.84002974 Eh

Energy Value Units
HF -1253.8400297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3373 2.1767 -1.0599 2.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2666 -121.9406 -131.2090 -18.8805 4.0309 -1.2224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92384268 Eh

Energy Value Units
HF -1253.9238427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3753 2.1647 -1.0238 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3012 -122.0941 -130.8527 -18.6548 3.8878 -1.1676

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