GENERAL INFO

Title: isocarbophos_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387672
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: -1524.42208056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 -1.8496 -3.0954 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7318 -104.9678 -120.8511 16.6568 -0.6489 1.3112

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Energies

Energy Value Units
SCF Done: -1524.42208056 Eh
Zero-point correction 0.266065 Eh
Thermal correction to Energy 0.285701 Eh
Thermal correction to Enthalpy 0.286645 Eh
Thermal correction to Gibbs Free Energy 0.217202 Eh
Sum of electronic and zero-point Energies -1524.156016 Eh
Sum of electronic and thermal Energies -1524.136380 Eh
Sum of electronic and thermal Enthalpies -1524.135436 Eh
Sum of electronic and thermal Free Energies -1524.204878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 -1.8496 -3.0954 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7318 -104.9678 -120.8511 16.6568 -0.6489 1.3112

JOB |

Energies

Energy Value Units
SCF Done: -1524.42208056 Eh

Energy Value Units
HF -1524.4220806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 -1.8496 -3.0954 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7318 -104.9678 -120.8511 16.6568 -0.6489 1.3112

JOB |

Energies

Energy Value Units
SCF Done: -1524.42208056 Eh

Energy Value Units
HF -1524.4220806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 -1.8496 -3.0954 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7318 -104.9678 -120.8511 16.6568 -0.6489 1.3112

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1524.51133403 Eh

Energy Value Units
HF -1524.511334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4957 -1.8611 -3.1740 5.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6349 -105.0373 -120.1792 16.5569 -0.4442 1.2542

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