GENERAL INFO

Title: phenmedipham_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403093
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: -1030.13321244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0725 0.5999 -2.3840 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9450 -120.4972 -127.6189 -5.9122 -12.4697 -1.3685

JOB |

Energies

Energy Value Units
SCF Done: -1030.13321244 Eh
Zero-point correction 0.298102 Eh
Thermal correction to Energy 0.317097 Eh
Thermal correction to Enthalpy 0.318042 Eh
Thermal correction to Gibbs Free Energy 0.247591 Eh
Sum of electronic and zero-point Energies -1029.835111 Eh
Sum of electronic and thermal Energies -1029.816115 Eh
Sum of electronic and thermal Enthalpies -1029.815171 Eh
Sum of electronic and thermal Free Energies -1029.885621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0725 0.5999 -2.3840 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9450 -120.4972 -127.6189 -5.9122 -12.4697 -1.3685

JOB |

Energies

Energy Value Units
SCF Done: -1030.13321244 Eh

Energy Value Units
HF -1030.1332124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0725 0.5999 -2.3840 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9449 -120.4971 -127.6189 -5.9122 -12.4697 -1.3685

JOB |

Energies

Energy Value Units
SCF Done: -1030.13321244 Eh

Energy Value Units
HF -1030.1332124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0725 0.5999 -2.3840 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9449 -120.4971 -127.6189 -5.9122 -12.4697 -1.3685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20626668 Eh

Energy Value Units
HF -1030.2062667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1429 0.6215 -2.4305 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1800 -120.7899 -127.2522 -6.0281 -12.5877 -1.4499

Report data Creative Commons License
This HTML file Creative Commons License