GENERAL INFO

Title: diphenamid_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379844
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17NO
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: -750.172949305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.5136 4.3448 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0118 -103.7576 -101.8872 7.3126 -2.6655 9.6105

JOB |

Energies

Energy Value Units
SCF Done: -750.172949305 Eh
Zero-point correction 0.292053 Eh
Thermal correction to Energy 0.308646 Eh
Thermal correction to Enthalpy 0.309590 Eh
Thermal correction to Gibbs Free Energy 0.245821 Eh
Sum of electronic and zero-point Energies -749.880896 Eh
Sum of electronic and thermal Energies -749.864303 Eh
Sum of electronic and thermal Enthalpies -749.863359 Eh
Sum of electronic and thermal Free Energies -749.927129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.5136 4.3448 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0118 -103.7576 -101.8872 7.3126 -2.6655 9.6105

JOB |

Energies

Energy Value Units
SCF Done: -750.172949305 Eh

Energy Value Units
HF -750.1729493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.5136 4.3448 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0118 -103.7576 -101.8872 7.3126 -2.6655 9.6105

JOB |

Energies

Energy Value Units
SCF Done: -750.172949305 Eh

Energy Value Units
HF -750.1729493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5773 -0.5136 4.3448 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0118 -103.7576 -101.8872 7.3126 -2.6655 9.6105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -750.223043123 Eh

Energy Value Units
HF -750.2230431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5320 -0.4989 4.3121 6.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1844 -103.6420 -101.9375 7.2258 -2.5935 9.5340

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