GENERAL INFO

Title: isocarbophos_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387676
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H16NO4PS
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: -1524.42104903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0123 -0.9506 0.8249 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6772 -100.9057 -123.8212 4.5911 -10.4333 4.7918

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Energies

Energy Value Units
SCF Done: -1524.42104903 Eh
Zero-point correction 0.265491 Eh
Thermal correction to Energy 0.285333 Eh
Thermal correction to Enthalpy 0.286277 Eh
Thermal correction to Gibbs Free Energy 0.216284 Eh
Sum of electronic and zero-point Energies -1524.155558 Eh
Sum of electronic and thermal Energies -1524.135716 Eh
Sum of electronic and thermal Enthalpies -1524.134772 Eh
Sum of electronic and thermal Free Energies -1524.204765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0123 -0.9506 0.8249 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6772 -100.9057 -123.8212 4.5911 -10.4333 4.7918

JOB |

Energies

Energy Value Units
SCF Done: -1524.42104903 Eh

Energy Value Units
HF -1524.421049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0123 -0.9506 0.8249 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6772 -100.9057 -123.8212 4.5911 -10.4333 4.7918

JOB |

Energies

Energy Value Units
SCF Done: -1524.42104903 Eh

Energy Value Units
HF -1524.421049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0123 -0.9506 0.8249 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6772 -100.9057 -123.8212 4.5911 -10.4333 4.7918

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1524.51080990 Eh

Energy Value Units
HF -1524.5108099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0342 -0.8868 0.7454 5.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6496 -100.9635 -123.0505 4.5891 -10.5397 4.7214

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