GENERAL INFO

Title: phenmedipham_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245445
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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: -1030.12994056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 1.9577 -2.1377 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5050 -113.8870 -130.8168 -0.8904 13.3090 -3.7429

JOB |

Energies

Energy Value Units
SCF Done: -1030.12994056 Eh
Zero-point correction 0.298083 Eh
Thermal correction to Energy 0.318872 Eh
Thermal correction to Enthalpy 0.319816 Eh
Thermal correction to Gibbs Free Energy 0.242677 Eh
Sum of electronic and zero-point Energies -1029.831858 Eh
Sum of electronic and thermal Energies -1029.811069 Eh
Sum of electronic and thermal Enthalpies -1029.810125 Eh
Sum of electronic and thermal Free Energies -1029.887264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 1.9577 -2.1377 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5050 -113.8870 -130.8168 -0.8905 13.3090 -3.7429

JOB |

Energies

Energy Value Units
SCF Done: -1030.12994056 Eh

Energy Value Units
HF -1030.1299406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 1.9577 -2.1377 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5050 -113.8870 -130.8168 -0.8904 13.3090 -3.7429

JOB |

Energies

Energy Value Units
SCF Done: -1030.12994056 Eh

Energy Value Units
HF -1030.1299406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 1.9577 -2.1377 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5050 -113.8870 -130.8168 -0.8904 13.3090 -3.7429

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20259007 Eh

Energy Value Units
HF -1030.2025901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 2.0306 -2.1854 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5269 -114.2119 -130.3815 -0.9964 13.4467 -3.8705

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