GENERAL INFO

Title: EPN_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388495
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.43037121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 0.7136 2.8505 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627

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Energies

Energy Value Units
SCF Done: -1637.43037121 Eh
Zero-point correction 0.261676 Eh
Thermal correction to Energy 0.281673 Eh
Thermal correction to Enthalpy 0.282617 Eh
Thermal correction to Gibbs Free Energy 0.208690 Eh
Sum of electronic and zero-point Energies -1637.168696 Eh
Sum of electronic and thermal Energies -1637.148699 Eh
Sum of electronic and thermal Enthalpies -1637.147754 Eh
Sum of electronic and thermal Free Energies -1637.221681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 0.7136 2.8505 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627

JOB |

Energies

Energy Value Units
SCF Done: -1637.43037121 Eh

Energy Value Units
HF -1637.4303712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 0.7136 2.8505 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627

JOB |

Energies

Energy Value Units
SCF Done: -1637.43037121 Eh

Energy Value Units
HF -1637.4303712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 0.7136 2.8505 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.52453711 Eh

Energy Value Units
HF -1637.5245371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4327 0.5881 2.8027 4.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7094 -118.3207 -129.0101 -3.0897 -20.8048 -5.6371

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