GENERAL INFO

Title: fenpicoxamid_CONF563_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424233
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: -2141.95249245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 3.5435 -4.6548 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2092 -262.7004 -256.6000 21.7816 4.4958 -0.6516

JOB |

Energies

Energy Value Units
SCF Done: -2141.95249245 Eh
Zero-point correction 0.665815 Eh
Thermal correction to Energy 0.709525 Eh
Thermal correction to Enthalpy 0.710469 Eh
Thermal correction to Gibbs Free Energy 0.583461 Eh
Sum of electronic and zero-point Energies -2141.286678 Eh
Sum of electronic and thermal Energies -2141.242968 Eh
Sum of electronic and thermal Enthalpies -2141.242024 Eh
Sum of electronic and thermal Free Energies -2141.369031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 3.5435 -4.6548 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2092 -262.7004 -256.6000 21.7816 4.4958 -0.6516

JOB |

Energies

Energy Value Units
SCF Done: -2141.95249245 Eh

Energy Value Units
HF -2141.9524924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 3.5435 -4.6548 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2092 -262.7004 -256.6000 21.7816 4.4958 -0.6516

JOB |

Energies

Energy Value Units
SCF Done: -2141.95249245 Eh

Energy Value Units
HF -2141.9524924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 3.5435 -4.6548 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2092 -262.7004 -256.6000 21.7816 4.4958 -0.6516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.09580435 Eh

Energy Value Units
HF -2142.0958044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9816 3.3428 -4.5298 6.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1128 -262.1679 -256.0000 20.6003 5.7483 -0.8097

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