GENERAL INFO

Title: desmedipham_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403175
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: -1030.13184347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 1.9765 -1.7514 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2153 -112.8791 -128.4919 0.0405 14.5200 -1.6191

JOB |

Energies

Energy Value Units
SCF Done: -1030.13184347 Eh
Zero-point correction 0.299567 Eh
Thermal correction to Energy 0.319604 Eh
Thermal correction to Enthalpy 0.320548 Eh
Thermal correction to Gibbs Free Energy 0.246292 Eh
Sum of electronic and zero-point Energies -1029.832276 Eh
Sum of electronic and thermal Energies -1029.812240 Eh
Sum of electronic and thermal Enthalpies -1029.811296 Eh
Sum of electronic and thermal Free Energies -1029.885551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 1.9765 -1.7514 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2153 -112.8791 -128.4919 0.0405 14.5200 -1.6191

JOB |

Energies

Energy Value Units
SCF Done: -1030.13184347 Eh

Energy Value Units
HF -1030.1318435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 1.9765 -1.7514 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2153 -112.8791 -128.4919 0.0405 14.5200 -1.6191

JOB |

Energies

Energy Value Units
SCF Done: -1030.13184347 Eh

Energy Value Units
HF -1030.1318435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 1.9765 -1.7514 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2153 -112.8791 -128.4919 0.0405 14.5200 -1.6191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20419435 Eh

Energy Value Units
HF -1030.2041944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 2.0414 -1.8130 3.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1665 -113.0788 -128.0848 -0.0888 14.5478 -1.8062

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