GENERAL INFO

Title: fenpicoxamid_CONF333_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424236
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H38N2O11
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: -2141.95173035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 -0.2835 8.3214 8.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5714 -241.6257 -275.2344 4.7204 11.7694 -9.1806

JOB |

Energies

Energy Value Units
SCF Done: -2141.95173035 Eh
Zero-point correction 0.665311 Eh
Thermal correction to Energy 0.709107 Eh
Thermal correction to Enthalpy 0.710052 Eh
Thermal correction to Gibbs Free Energy 0.582016 Eh
Sum of electronic and zero-point Energies -2141.286420 Eh
Sum of electronic and thermal Energies -2141.242623 Eh
Sum of electronic and thermal Enthalpies -2141.241679 Eh
Sum of electronic and thermal Free Energies -2141.369715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 -0.2835 8.3214 8.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5714 -241.6257 -275.2344 4.7204 11.7694 -9.1806

JOB |

Energies

Energy Value Units
SCF Done: -2141.95173035 Eh

Energy Value Units
HF -2141.9517304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 -0.2835 8.3214 8.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5714 -241.6257 -275.2344 4.7204 11.7694 -9.1806

JOB |

Energies

Energy Value Units
SCF Done: -2141.95173035 Eh

Energy Value Units
HF -2141.9517304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 -0.2835 8.3214 8.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5714 -241.6257 -275.2344 4.7204 11.7694 -9.1806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.09496017 Eh

Energy Value Units
HF -2142.0949602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 -0.2585 8.1118 8.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5364 -241.3677 -274.2834 4.7974 13.2515 -8.8068

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