GENERAL INFO

Title: Isofenphos_CONF155_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388315
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
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: -1681.73703259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1142 -1.6461 2.8392 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327

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Energies

Energy Value Units
SCF Done: -1681.73703259 Eh
Zero-point correction 0.378589 Eh
Thermal correction to Energy 0.403630 Eh
Thermal correction to Enthalpy 0.404574 Eh
Thermal correction to Gibbs Free Energy 0.322410 Eh
Sum of electronic and zero-point Energies -1681.358443 Eh
Sum of electronic and thermal Energies -1681.333403 Eh
Sum of electronic and thermal Enthalpies -1681.332459 Eh
Sum of electronic and thermal Free Energies -1681.414623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1142 -1.6461 2.8392 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327

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Energies

Energy Value Units
SCF Done: -1681.73703259 Eh

Energy Value Units
HF -1681.7370326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1142 -1.6461 2.8392 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327

JOB |

Energies

Energy Value Units
SCF Done: -1681.73703259 Eh

Energy Value Units
HF -1681.7370326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1142 -1.6461 2.8392 3.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1681.83428926 Eh

Energy Value Units
HF -1681.8342893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -1.7452 2.7760 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4230 -154.7880 -140.6743 -23.6449 -4.0534 -1.8091

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