GENERAL INFO

Title: Fenpyroximate_Z_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346432
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: -1396.36859140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -2.6603 3.3890 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9949 -168.8154 -176.6032 -14.1543 10.2115 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -1396.36859141 Eh
Zero-point correction 0.471266 Eh
Thermal correction to Energy 0.501400 Eh
Thermal correction to Enthalpy 0.502344 Eh
Thermal correction to Gibbs Free Energy 0.408696 Eh
Sum of electronic and zero-point Energies -1395.897326 Eh
Sum of electronic and thermal Energies -1395.867192 Eh
Sum of electronic and thermal Enthalpies -1395.866248 Eh
Sum of electronic and thermal Free Energies -1395.959895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -2.6603 3.3890 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9949 -168.8154 -176.6032 -14.1543 10.2115 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -1396.36859140 Eh

Energy Value Units
HF -1396.3685914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -2.6603 3.3890 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9949 -168.8154 -176.6032 -14.1543 10.2115 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -1396.36859140 Eh

Energy Value Units
HF -1396.3685914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3898 -2.6603 3.3890 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9949 -168.8154 -176.6032 -14.1543 10.2115 -0.0621

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1396.46412335 Eh

Energy Value Units
HF -1396.4641233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -2.5894 3.3602 4.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0999 -168.7144 -176.2411 -13.8505 10.6231 0.1997

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