GENERAL INFO

Title: phenmedipham_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403097
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6977 -0.9111 -1.0449 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324911 Eh
Zero-point correction 0.298241 Eh
Thermal correction to Energy 0.318977 Eh
Thermal correction to Enthalpy 0.319921 Eh
Thermal correction to Gibbs Free Energy 0.243259 Eh
Sum of electronic and zero-point Energies -1029.835009 Eh
Sum of electronic and thermal Energies -1029.814272 Eh
Sum of electronic and thermal Enthalpies -1029.813328 Eh
Sum of electronic and thermal Free Energies -1029.889990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6977 -0.9111 -1.0449 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324911 Eh

Energy Value Units
HF -1030.1332491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6977 -0.9111 -1.0449 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324911 Eh

Energy Value Units
HF -1030.1332491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6977 -0.9111 -1.0449 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0457 -119.6376 -123.7793 4.1381 -11.3967 0.0554

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20632344 Eh

Energy Value Units
HF -1030.2063234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7558 -0.9376 -1.0813 3.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1262 -119.9201 -123.4125 4.2414 -11.5085 0.2486

Report data Creative Commons License
This HTML file Creative Commons License