GENERAL INFO

Title: piperophos_CONF1694_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369341
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

JOB |

Energies

Energy Value Units
SCF Done: -1969.00843394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 -2.2460 -0.8157 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0134 -142.0100 -168.3604 -5.4734 -15.2847 -10.8155

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Energies

Energy Value Units
SCF Done: -1969.00843394 Eh
Zero-point correction 0.419560 Eh
Thermal correction to Energy 0.444830 Eh
Thermal correction to Enthalpy 0.445775 Eh
Thermal correction to Gibbs Free Energy 0.362913 Eh
Sum of electronic and zero-point Energies -1968.588874 Eh
Sum of electronic and thermal Energies -1968.563604 Eh
Sum of electronic and thermal Enthalpies -1968.562659 Eh
Sum of electronic and thermal Free Energies -1968.645521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 -2.2460 -0.8157 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0134 -142.0100 -168.3604 -5.4734 -15.2847 -10.8155

JOB |

Energies

Energy Value Units
SCF Done: -1969.00843394 Eh

Energy Value Units
HF -1969.0084339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 -2.2460 -0.8157 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0134 -142.0100 -168.3604 -5.4734 -15.2847 -10.8155

JOB |

Energies

Energy Value Units
SCF Done: -1969.00843394 Eh

Energy Value Units
HF -1969.0084339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8522 -2.2460 -0.8157 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0134 -142.0100 -168.3604 -5.4734 -15.2847 -10.8155

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1969.10025993 Eh

Energy Value Units
HF -1969.1002599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9708 -2.2260 -0.8489 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2118 -141.6066 -167.4445 -5.4062 -15.2359 -10.7066

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