GENERAL INFO

Title: phenmedipham_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403095
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

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Energies

Energy Value Units
SCF Done: -1030.13324894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 1.2115 -1.9411 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6331 -116.5732 -128.9290 -1.0463 -13.5505 -3.0698

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Energies

Energy Value Units
SCF Done: -1030.13324894 Eh
Zero-point correction 0.298337 Eh
Thermal correction to Energy 0.319062 Eh
Thermal correction to Enthalpy 0.320006 Eh
Thermal correction to Gibbs Free Energy 0.243656 Eh
Sum of electronic and zero-point Energies -1029.834912 Eh
Sum of electronic and thermal Energies -1029.814187 Eh
Sum of electronic and thermal Enthalpies -1029.813243 Eh
Sum of electronic and thermal Free Energies -1029.889593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 1.2115 -1.9411 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6331 -116.5732 -128.9290 -1.0463 -13.5505 -3.0698

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324894 Eh

Energy Value Units
HF -1030.1332489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 1.2115 -1.9411 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6331 -116.5732 -128.9290 -1.0463 -13.5505 -3.0698

JOB |

Energies

Energy Value Units
SCF Done: -1030.13324894 Eh

Energy Value Units
HF -1030.1332489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 1.2115 -1.9411 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6331 -116.5732 -128.9290 -1.0463 -13.5505 -3.0698

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20626090 Eh

Energy Value Units
HF -1030.2062609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8997 1.2648 -1.9804 3.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7816 -116.8644 -128.5664 -0.9622 -13.6742 -3.2136

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