GENERAL INFO

Title: EPN_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388498
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: -1637.43015218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2498 1.1692 -3.7419 8.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8757 -114.1651 -139.1962 2.7099 -6.2170 3.3289

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015218 Eh
Zero-point correction 0.261664 Eh
Thermal correction to Energy 0.281638 Eh
Thermal correction to Enthalpy 0.282582 Eh
Thermal correction to Gibbs Free Energy 0.208938 Eh
Sum of electronic and zero-point Energies -1637.168488 Eh
Sum of electronic and thermal Energies -1637.148514 Eh
Sum of electronic and thermal Enthalpies -1637.147570 Eh
Sum of electronic and thermal Free Energies -1637.221214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2498 1.1692 -3.7419 8.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8757 -114.1651 -139.1962 2.7099 -6.2170 3.3289

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015218 Eh

Energy Value Units
HF -1637.4301522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2498 1.1692 -3.7419 8.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8757 -114.1651 -139.1962 2.7099 -6.2170 3.3289

JOB |

Energies

Energy Value Units
SCF Done: -1637.43015218 Eh

Energy Value Units
HF -1637.4301522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2498 1.1692 -3.7419 8.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8757 -114.1651 -139.1962 2.7099 -6.2170 3.3289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1637.52436068 Eh

Energy Value Units
HF -1637.5243607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2563 1.0735 -3.8612 8.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1911 -114.0577 -138.5313 2.6551 -6.4481 3.3914

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