GENERAL INFO

Title: isocarbophos_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387674
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: -1524.42184171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7383 1.4265 3.1919 7.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2182 -101.4066 -126.3382 9.8308 -1.7163 4.4477

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Energies

Energy Value Units
SCF Done: -1524.42184171 Eh
Zero-point correction 0.265720 Eh
Thermal correction to Energy 0.285357 Eh
Thermal correction to Enthalpy 0.286301 Eh
Thermal correction to Gibbs Free Energy 0.217341 Eh
Sum of electronic and zero-point Energies -1524.156121 Eh
Sum of electronic and thermal Energies -1524.136485 Eh
Sum of electronic and thermal Enthalpies -1524.135540 Eh
Sum of electronic and thermal Free Energies -1524.204500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7383 1.4265 3.1919 7.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2182 -101.4066 -126.3382 9.8308 -1.7163 4.4477

JOB |

Energies

Energy Value Units
SCF Done: -1524.42184171 Eh

Energy Value Units
HF -1524.4218417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7383 1.4265 3.1919 7.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2182 -101.4066 -126.3382 9.8308 -1.7163 4.4477

JOB |

Energies

Energy Value Units
SCF Done: -1524.42184171 Eh

Energy Value Units
HF -1524.4218417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7383 1.4265 3.1919 7.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2182 -101.4066 -126.3382 9.8308 -1.7163 4.4477

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1524.51115140 Eh

Energy Value Units
HF -1524.5111514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6981 1.4121 2.9818 7.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8761 -101.5759 -125.4264 9.8165 -2.1471 4.3238

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