GENERAL INFO

Title: phenmedipham_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403094
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: -1030.13325215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 1.2216 -1.9155 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3601 -116.6526 -128.9544 -1.0310 -13.4949 -3.0828

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Energies

Energy Value Units
SCF Done: -1030.13325215 Eh
Zero-point correction 0.298400 Eh
Thermal correction to Energy 0.319067 Eh
Thermal correction to Enthalpy 0.320011 Eh
Thermal correction to Gibbs Free Energy 0.244234 Eh
Sum of electronic and zero-point Energies -1029.834852 Eh
Sum of electronic and thermal Energies -1029.814185 Eh
Sum of electronic and thermal Enthalpies -1029.813241 Eh
Sum of electronic and thermal Free Energies -1029.889018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 1.2216 -1.9155 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3601 -116.6526 -128.9544 -1.0310 -13.4949 -3.0828

JOB |

Energies

Energy Value Units
SCF Done: -1030.13325215 Eh

Energy Value Units
HF -1030.1332522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 1.2216 -1.9155 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3601 -116.6526 -128.9544 -1.0310 -13.4949 -3.0828

JOB |

Energies

Energy Value Units
SCF Done: -1030.13325215 Eh

Energy Value Units
HF -1030.1332522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 1.2216 -1.9155 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3601 -116.6526 -128.9544 -1.0310 -13.4949 -3.0828

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20626951 Eh

Energy Value Units
HF -1030.2062695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8791 1.2755 -1.9583 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5272 -116.9440 -128.5858 -0.9470 -13.6432 -3.2218

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