GENERAL INFO

Title: phenmedipham_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403096
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: -1030.13325221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 1.2255 -1.9186 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3487 -116.6526 -128.9461 -1.0228 -13.4763 -3.0692

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Energies

Energy Value Units
SCF Done: -1030.13325221 Eh
Zero-point correction 0.298400 Eh
Thermal correction to Energy 0.319066 Eh
Thermal correction to Enthalpy 0.320010 Eh
Thermal correction to Gibbs Free Energy 0.244251 Eh
Sum of electronic and zero-point Energies -1029.834852 Eh
Sum of electronic and thermal Energies -1029.814186 Eh
Sum of electronic and thermal Enthalpies -1029.813242 Eh
Sum of electronic and thermal Free Energies -1029.889001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 1.2255 -1.9186 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3487 -116.6526 -128.9461 -1.0228 -13.4763 -3.0692

JOB |

Energies

Energy Value Units
SCF Done: -1030.13325221 Eh

Energy Value Units
HF -1030.1332522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 1.2255 -1.9186 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3487 -116.6526 -128.9461 -1.0228 -13.4763 -3.0692

JOB |

Energies

Energy Value Units
SCF Done: -1030.13325221 Eh

Energy Value Units
HF -1030.1332522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 1.2255 -1.9186 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3487 -116.6526 -128.9461 -1.0228 -13.4763 -3.0692

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20626995 Eh

Energy Value Units
HF -1030.2062699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 1.2794 -1.9616 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5148 -116.9439 -128.5778 -0.9387 -13.6238 -3.2083

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