GENERAL INFO

Title: fenpicoxamid_CONF140_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424237
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: -2141.95279059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4092 -0.0270 7.2208 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5650 -258.1457 -261.4519 -3.6818 -2.8260 -6.9934

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Energies

Energy Value Units
SCF Done: -2141.95279059 Eh
Zero-point correction 0.665779 Eh
Thermal correction to Energy 0.709507 Eh
Thermal correction to Enthalpy 0.710452 Eh
Thermal correction to Gibbs Free Energy 0.583073 Eh
Sum of electronic and zero-point Energies -2141.287011 Eh
Sum of electronic and thermal Energies -2141.243283 Eh
Sum of electronic and thermal Enthalpies -2141.242339 Eh
Sum of electronic and thermal Free Energies -2141.369718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4092 -0.0270 7.2208 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5650 -258.1457 -261.4519 -3.6818 -2.8260 -6.9934

JOB |

Energies

Energy Value Units
SCF Done: -2141.95279059 Eh

Energy Value Units
HF -2141.9527906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4092 -0.0270 7.2208 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5650 -258.1457 -261.4519 -3.6818 -2.8260 -6.9934

JOB |

Energies

Energy Value Units
SCF Done: -2141.95279059 Eh

Energy Value Units
HF -2141.9527906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4092 -0.0270 7.2208 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5650 -258.1457 -261.4519 -3.6818 -2.8260 -6.9934

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2142.09593760 Eh

Energy Value Units
HF -2142.0959376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2742 -0.0333 7.0298 7.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9844 -257.6181 -260.5207 -3.6943 -1.0931 -6.6910

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