GENERAL INFO

Title: phenmedipham_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403088
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: -1030.13003894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 1.6144 -2.5676 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542

JOB |

Energies

Energy Value Units
SCF Done: -1030.13003894 Eh
Zero-point correction 0.298133 Eh
Thermal correction to Energy 0.318893 Eh
Thermal correction to Enthalpy 0.319837 Eh
Thermal correction to Gibbs Free Energy 0.242874 Eh
Sum of electronic and zero-point Energies -1029.831905 Eh
Sum of electronic and thermal Energies -1029.811146 Eh
Sum of electronic and thermal Enthalpies -1029.810201 Eh
Sum of electronic and thermal Free Energies -1029.887165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 1.6144 -2.5676 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542

JOB |

Energies

Energy Value Units
SCF Done: -1030.13003894 Eh

Energy Value Units
HF -1030.1300389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 1.6144 -2.5676 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542

JOB |

Energies

Energy Value Units
SCF Done: -1030.13003894 Eh

Energy Value Units
HF -1030.1300389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 1.6144 -2.5676 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20265912 Eh

Energy Value Units
HF -1030.2026591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0461 1.6779 -2.6257 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5217 -116.3414 -128.0228 -0.9777 -13.0225 -2.8992

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