GENERAL INFO

Title: piperophos_CONF1610_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256708
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1969.00881331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5073 1.0044 -0.6029 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4387 -168.9296 -143.1345 12.1310 -8.3186 14.1957

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Energies

Energy Value Units
SCF Done: -1969.00881331 Eh
Zero-point correction 0.419229 Eh
Thermal correction to Energy 0.444556 Eh
Thermal correction to Enthalpy 0.445501 Eh
Thermal correction to Gibbs Free Energy 0.361467 Eh
Sum of electronic and zero-point Energies -1968.589585 Eh
Sum of electronic and thermal Energies -1968.564257 Eh
Sum of electronic and thermal Enthalpies -1968.563313 Eh
Sum of electronic and thermal Free Energies -1968.647347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5073 1.0044 -0.6029 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4387 -168.9296 -143.1345 12.1310 -8.3186 14.1957

JOB |

Energies

Energy Value Units
SCF Done: -1969.00881331 Eh

Energy Value Units
HF -1969.0088133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5073 1.0044 -0.6029 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4387 -168.9296 -143.1345 12.1310 -8.3186 14.1957

JOB |

Energies

Energy Value Units
SCF Done: -1969.00881331 Eh

Energy Value Units
HF -1969.0088133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5073 1.0044 -0.6029 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4387 -168.9296 -143.1345 12.1310 -8.3186 14.1957

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1969.10053124 Eh

Energy Value Units
HF -1969.1005312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5657 1.0806 -0.6115 4.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1495 -168.1787 -142.8527 12.2278 -8.2077 13.9925

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