GENERAL INFO

Title: Fenpyroximate_Z_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346433
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H27N3O4
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: -1396.36854870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 -1.9723 -2.4528 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7920 -170.3040 -180.1225 -11.3964 -18.8416 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1396.36854870 Eh
Zero-point correction 0.470816 Eh
Thermal correction to Energy 0.500208 Eh
Thermal correction to Enthalpy 0.501152 Eh
Thermal correction to Gibbs Free Energy 0.409045 Eh
Sum of electronic and zero-point Energies -1395.897732 Eh
Sum of electronic and thermal Energies -1395.868340 Eh
Sum of electronic and thermal Enthalpies -1395.867396 Eh
Sum of electronic and thermal Free Energies -1395.959503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 -1.9723 -2.4528 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7920 -170.3040 -180.1225 -11.3964 -18.8416 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1396.36854870 Eh

Energy Value Units
HF -1396.3685487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 -1.9722 -2.4528 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7920 -170.3040 -180.1225 -11.3964 -18.8416 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1396.36854870 Eh

Energy Value Units
HF -1396.3685487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 -1.9722 -2.4528 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7920 -170.3040 -180.1225 -11.3964 -18.8416 0.5297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1396.46419605 Eh

Energy Value Units
HF -1396.4641961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6028 -1.9034 -2.5799 3.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8426 -170.0346 -179.8237 -11.0414 -18.6482 0.7202

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