GENERAL INFO

Title: Famphur_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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

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Energies

Energy Value Units
SCF Done: -1959.66816732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8031 1.4689 0.8711 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7432 -126.7313 -134.8098 27.4408 -31.3624 9.3265

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Energies

Energy Value Units
SCF Done: -1959.66816732 Eh
Zero-point correction 0.266348 Eh
Thermal correction to Energy 0.287903 Eh
Thermal correction to Enthalpy 0.288847 Eh
Thermal correction to Gibbs Free Energy 0.213522 Eh
Sum of electronic and zero-point Energies -1959.401819 Eh
Sum of electronic and thermal Energies -1959.380265 Eh
Sum of electronic and thermal Enthalpies -1959.379320 Eh
Sum of electronic and thermal Free Energies -1959.454645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8031 1.4689 0.8711 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7432 -126.7313 -134.8098 27.4408 -31.3624 9.3265

JOB |

Energies

Energy Value Units
SCF Done: -1959.66816732 Eh

Energy Value Units
HF -1959.6681673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8031 1.4689 0.8711 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7432 -126.7313 -134.8098 27.4408 -31.3624 9.3265

JOB |

Energies

Energy Value Units
SCF Done: -1959.66816732 Eh

Energy Value Units
HF -1959.6681673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8031 1.4689 0.8711 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7432 -126.7313 -134.8098 27.4408 -31.3624 9.3265

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.81643343 Eh

Energy Value Units
HF -1959.8164334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7196 1.2596 0.8682 6.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6815 -126.1935 -133.6627 27.2703 -30.5056 9.2578

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