GENERAL INFO

Title: EPN_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388499
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: -1637.43015590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3223 0.9374 -3.7803 8.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7159 -113.9816 -138.7461 5.1462 -4.8980 3.5371

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015590 Eh
Zero-point correction 0.261526 Eh
Thermal correction to Energy 0.281586 Eh
Thermal correction to Enthalpy 0.282530 Eh
Thermal correction to Gibbs Free Energy 0.207899 Eh
Sum of electronic and zero-point Energies -1637.168630 Eh
Sum of electronic and thermal Energies -1637.148570 Eh
Sum of electronic and thermal Enthalpies -1637.147626 Eh
Sum of electronic and thermal Free Energies -1637.222257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3223 0.9374 -3.7803 8.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7159 -113.9816 -138.7461 5.1462 -4.8980 3.5371

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015590 Eh

Energy Value Units
HF -1637.4301559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3223 0.9374 -3.7803 8.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7159 -113.9816 -138.7461 5.1462 -4.8980 3.5371

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015590 Eh

Energy Value Units
HF -1637.4301559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3223 0.9374 -3.7803 8.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7159 -113.9816 -138.7461 5.1462 -4.8980 3.5371

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.52434309 Eh

Energy Value Units
HF -1637.5243431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3252 0.8448 -3.8958 8.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0173 -113.8913 -138.0806 5.0171 -5.1688 3.5910

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