GENERAL INFO

Title: phenmedipham_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403091
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: -1030.12995412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.2892 -0.9252 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1385 -115.6034 -124.1754 1.1586 13.2402 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -1030.12995412 Eh
Zero-point correction 0.298159 Eh
Thermal correction to Energy 0.318890 Eh
Thermal correction to Enthalpy 0.319834 Eh
Thermal correction to Gibbs Free Energy 0.243241 Eh
Sum of electronic and zero-point Energies -1029.831795 Eh
Sum of electronic and thermal Energies -1029.811064 Eh
Sum of electronic and thermal Enthalpies -1029.810120 Eh
Sum of electronic and thermal Free Energies -1029.886713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.2892 -0.9252 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1385 -115.6034 -124.1754 1.1586 13.2402 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -1030.12995412 Eh

Energy Value Units
HF -1030.1299541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.2892 -0.9252 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1385 -115.6034 -124.1754 1.1586 13.2402 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -1030.12995412 Eh

Energy Value Units
HF -1030.1299541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.2892 -0.9252 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1385 -115.6034 -124.1754 1.1586 13.2402 -2.2887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20257128 Eh

Energy Value Units
HF -1030.2025713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6764 1.3450 -0.9621 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0346 -115.8065 -123.8559 1.0913 13.3767 -2.5741

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