GENERAL INFO

Title: phenmedipham_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403092
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: -1030.12990850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6405 1.3093 -1.2874 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1068 -119.1191 -123.3077 -4.9700 -12.4219 0.1240

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Energies

Energy Value Units
SCF Done: -1030.12990850 Eh
Zero-point correction 0.298196 Eh
Thermal correction to Energy 0.318934 Eh
Thermal correction to Enthalpy 0.319878 Eh
Thermal correction to Gibbs Free Energy 0.242798 Eh
Sum of electronic and zero-point Energies -1029.831712 Eh
Sum of electronic and thermal Energies -1029.810975 Eh
Sum of electronic and thermal Enthalpies -1029.810031 Eh
Sum of electronic and thermal Free Energies -1029.887111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6405 1.3093 -1.2874 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1068 -119.1191 -123.3077 -4.9700 -12.4219 0.1240

JOB |

Energies

Energy Value Units
SCF Done: -1030.12990850 Eh

Energy Value Units
HF -1030.1299085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6405 1.3093 -1.2874 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1068 -119.1191 -123.3077 -4.9700 -12.4219 0.1240

JOB |

Energies

Energy Value Units
SCF Done: -1030.12990850 Eh

Energy Value Units
HF -1030.1299085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6405 1.3093 -1.2874 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1068 -119.1191 -123.3077 -4.9700 -12.4219 0.1240

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20257311 Eh

Energy Value Units
HF -1030.2025731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7113 1.3366 -1.3350 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0472 -119.3958 -122.9096 -5.1053 -12.5738 -0.0881

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