GENERAL INFO

Title: phenmedipham_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403089
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: -1030.13004774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 1.5554 -2.5844 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8652 -115.8938 -128.4150 -1.4818 -13.0934 -2.7107

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Energies

Energy Value Units
SCF Done: -1030.13004774 Eh
Zero-point correction 0.298183 Eh
Thermal correction to Energy 0.318913 Eh
Thermal correction to Enthalpy 0.319857 Eh
Thermal correction to Gibbs Free Energy 0.243370 Eh
Sum of electronic and zero-point Energies -1029.831865 Eh
Sum of electronic and thermal Energies -1029.811135 Eh
Sum of electronic and thermal Enthalpies -1029.810190 Eh
Sum of electronic and thermal Free Energies -1029.886677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 1.5554 -2.5844 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8652 -115.8938 -128.4150 -1.4818 -13.0934 -2.7107

JOB |

Energies

Energy Value Units
SCF Done: -1030.13004774 Eh

Energy Value Units
HF -1030.1300477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 1.5554 -2.5844 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8652 -115.8938 -128.4150 -1.4818 -13.0934 -2.7107

JOB |

Energies

Energy Value Units
SCF Done: -1030.13004774 Eh

Energy Value Units
HF -1030.1300477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9834 1.5554 -2.5844 3.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8652 -115.8938 -128.4150 -1.4818 -13.0934 -2.7107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20266643 Eh

Energy Value Units
HF -1030.2026664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0634 1.6221 -2.6408 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8003 -116.1639 -128.0518 -1.3724 -13.1940 -2.8644

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