GENERAL INFO

Title: fenpicoxamid_CONF335_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424235
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: -2141.95208561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1519 0.4067 8.2430 8.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3546 -244.5137 -274.5781 6.3572 10.9131 -10.4966

JOB |

Energies

Energy Value Units
SCF Done: -2141.95208561 Eh
Zero-point correction 0.665400 Eh
Thermal correction to Energy 0.709149 Eh
Thermal correction to Enthalpy 0.710093 Eh
Thermal correction to Gibbs Free Energy 0.582218 Eh
Sum of electronic and zero-point Energies -2141.286685 Eh
Sum of electronic and thermal Energies -2141.242937 Eh
Sum of electronic and thermal Enthalpies -2141.241993 Eh
Sum of electronic and thermal Free Energies -2141.369867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1519 0.4067 8.2430 8.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3546 -244.5137 -274.5781 6.3572 10.9131 -10.4966

JOB |

Energies

Energy Value Units
SCF Done: -2141.95208561 Eh

Energy Value Units
HF -2141.9520856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1519 0.4067 8.2430 8.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3546 -244.5137 -274.5781 6.3572 10.9131 -10.4965

JOB |

Energies

Energy Value Units
SCF Done: -2141.95208561 Eh

Energy Value Units
HF -2141.9520856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1519 0.4067 8.2430 8.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3546 -244.5137 -274.5781 6.3572 10.9131 -10.4965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.09530587 Eh

Energy Value Units
HF -2142.0953059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0198 0.4061 8.0326 8.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3837 -244.2111 -273.6227 6.4207 12.3742 -10.1881

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