GENERAL INFO

Title: isocarbophos_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387675
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: -1524.42104909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0102 -0.9452 0.8249 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6663 -100.9257 -123.8165 4.5909 -10.4355 4.7845

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Energies

Energy Value Units
SCF Done: -1524.42104909 Eh
Zero-point correction 0.265492 Eh
Thermal correction to Energy 0.285334 Eh
Thermal correction to Enthalpy 0.286278 Eh
Thermal correction to Gibbs Free Energy 0.216277 Eh
Sum of electronic and zero-point Energies -1524.155557 Eh
Sum of electronic and thermal Energies -1524.135715 Eh
Sum of electronic and thermal Enthalpies -1524.134771 Eh
Sum of electronic and thermal Free Energies -1524.204773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0102 -0.9452 0.8249 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6663 -100.9257 -123.8165 4.5909 -10.4355 4.7845

JOB |

Energies

Energy Value Units
SCF Done: -1524.42104909 Eh

Energy Value Units
HF -1524.4210491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0102 -0.9452 0.8249 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6663 -100.9257 -123.8165 4.5909 -10.4355 4.7845

JOB |

Energies

Energy Value Units
SCF Done: -1524.42104909 Eh

Energy Value Units
HF -1524.4210491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0102 -0.9452 0.8249 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6663 -100.9257 -123.8165 4.5909 -10.4355 4.7845

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1524.51080745 Eh

Energy Value Units
HF -1524.5108074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0321 -0.8816 0.7454 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6388 -100.9829 -123.0461 4.5888 -10.5415 4.7142

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